# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_raccstarni
_database_code_depnum_ccdc_archive 'CCDC 2369723'
loop_
_audit_author_name
_audit_author_address
'Sungryul Bae'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H33 N5 O5, 1[C7H8]'
_chemical_formula_sum            'C47 H41 N5 O5'
_chemical_formula_weight         755.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0754(15)
_cell_length_b                   19.067(2)
_cell_length_c                   15.680(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.258(4)
_cell_angle_gamma                90
_cell_volume                     3788.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.177
_cell_measurement_theta_min      2.333
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0854 after correction.
The Ratio of minimum to maximum transmission is 0.8583.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33857
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.360
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4541
_reflns_number_total             7569
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1362P)²+4.7308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2743
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C015(H01A,H01B), C018(H01E,H01F), C01B(H01I,H01J)
1.b Aromatic/amide H refined with riding coordinates:
 N007(H007), C00P(H00P), C00R(H00R), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C016(H016), C019(H019), C01C(H01K)
1.c Idealised Me refined as rotating group:
 C01K(H01L,H01M,H01N)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.4752(2) 0.76278(13) 0.56838(18) 0.0383(6) Uani 1 1 d . . . . .
O002 O 0.34583(19) 0.35083(13) 0.78293(18) 0.0379(6) Uani 1 1 d . . . . .
O003 O 0.5060(2) 0.82512(14) 0.29601(18) 0.0397(6) Uani 1 1 d . . . . .
O004 O 0.2734(2) 0.23673(13) 0.86689(18) 0.0434(7) Uani 1 1 d . . . . .
N005 N 0.4907(2) 0.79241(14) 0.4320(2) 0.0306(7) Uani 1 1 d . . . . .
O006 O 0.4325(2) 0.12849(14) 0.9297(2) 0.0502(8) Uani 1 1 d . . . . .
N007 N 0.3331(2) 0.67757(14) 0.3717(2) 0.0307(7) Uani 1 1 d . . . . .
H007 H 0.396252 0.658422 0.385514 0.072(16) Uiso 1 1 calc R . . . .
N008 N 0.4597(2) 0.38394(15) 0.6022(2) 0.0326(7) Uani 1 1 d . . . . .
N009 N 0.2618(2) 0.52428(14) 0.4038(2) 0.0316(7) Uani 1 1 d . . . . .
N00A N 0.3063(2) 0.54747(15) 0.2671(2) 0.0332(7) Uani 1 1 d . . . . .
C00B C 0.5495(3) 0.80378(17) 0.3689(2) 0.0311(8) Uani 1 1 d . . . . .
C00C C 0.7088(3) 0.76405(17) 0.4826(3) 0.0310(8) Uani 1 1 d . . . . .
C00D C 0.5333(3) 0.76954(17) 0.5184(2) 0.0301(8) Uani 1 1 d . . . . .
C00E C 0.3785(3) 0.80393(18) 0.4054(2) 0.0302(7) Uani 1 1 d . . . . .
C00F C 0.3106(3) 0.74812(18) 0.3779(2) 0.0305(8) Uani 1 1 d . . . . .
C00G C 0.3424(3) 0.48685(17) 0.3974(2) 0.0307(8) Uani 1 1 d . . . . .
C00H C 0.2388(3) 0.64262(18) 0.3400(2) 0.0305(8) Uani 1 1 d . . . . .
C00I C 0.6633(3) 0.78773(17) 0.3962(2) 0.0305(8) Uani 1 1 d . . . . .
C00J C 0.1564(3) 0.68798(18) 0.3264(2) 0.0315(8) Uani 1 1 d . . . . .
C00K C 0.2003(3) 0.75684(17) 0.3505(2) 0.0302(8) Uani 1 1 d . . . . .
C00L C 0.3817(3) 0.41729(17) 0.5432(2) 0.0305(8) Uani 1 1 d . . . . .
C00M C 0.6469(3) 0.75499(18) 0.5435(2) 0.0319(8) Uani 1 1 d . . . . .
C00N C 0.3487(3) 0.37549(18) 0.7024(2) 0.0335(8) Uani 1 1 d . . . . .
C00O C 0.4044(3) 0.43669(17) 0.4585(2) 0.0308(8) Uani 1 1 d . . . . .
C00P C 0.2857(3) 0.43033(18) 0.5629(3) 0.0340(8) Uani 1 1 d . . . . .
H00P H 0.231459 0.453899 0.521340 0.043(11) Uiso 1 1 calc R . . . .
C00Q C 0.2329(3) 0.56524(17) 0.3211(2) 0.0324(8) Uani 1 1 d . . . . .
C00R C 0.7241(3) 0.79602(18) 0.3364(3) 0.0338(8) Uani 1 1 d . . . . .
H00R H 0.693221 0.811417 0.278132 0.030(10) Uiso 1 1 calc R . . . .
C00S C 0.0437(3) 0.66559(19) 0.2931(3) 0.0354(8) Uani 1 1 d . . . . .
C00T C 0.8191(3) 0.74879(19) 0.5087(3) 0.0354(8) Uani 1 1 d . . . . .
C00U C 0.4430(3) 0.36450(18) 0.6788(3) 0.0338(8) Uani 1 1 d . . . . .
H00U H 0.498755 0.341779 0.719896 0.033(10) Uiso 1 1 calc R . . . .
C00V C 0.3352(3) 0.86949(18) 0.4060(3) 0.0350(8) Uani 1 1 d . . . . .
H00V H 0.380124 0.908557 0.424942 0.050(12) Uiso 1 1 calc R . . . .
C00W C 0.3690(3) 0.50187(18) 0.3126(3) 0.0340(8) Uani 1 1 d . . . . .
C00X C 0.1577(3) 0.82415(19) 0.3513(3) 0.0347(8) Uani 1 1 d . . . . .
H00X H 0.083632 0.831479 0.333065 0.019(8) Uiso 1 1 calc R . . . .
C00Y C 0.2682(3) 0.40909(18) 0.6434(3) 0.0365(8) Uani 1 1 d . . . . .
H00Y H 0.202465 0.417625 0.657080 0.071(15) Uiso 1 1 calc R . . . .
C00Z C 0.4579(3) 0.46744(18) 0.2898(3) 0.0347(8) Uani 1 1 d . . . . .
H00Z H 0.475426 0.475819 0.235420 0.030(9) Uiso 1 1 calc R . . . .
C010 C 0.4878(3) 0.40790(18) 0.4328(3) 0.0358(8) Uani 1 1 d . . . . .
H010 H 0.531436 0.375813 0.471827 0.030(9) Uiso 1 1 calc R . . . .
C011 C 0.8788(3) 0.75850(19) 0.4456(3) 0.0389(9) Uani 1 1 d . . . . .
H011 H 0.952402 0.748892 0.461305 0.054(13) Uiso 1 1 calc R . . . .
C012 C 0.2257(3) 0.87982(19) 0.3793(3) 0.0376(9) Uani 1 1 d . . . . .
H012 H 0.197734 0.925710 0.380431 0.055(13) Uiso 1 1 calc R . . . .
C013 C 0.8329(3) 0.78125(19) 0.3633(3) 0.0380(9) Uani 1 1 d . . . . .
H013 H 0.875180 0.787422 0.322517 0.051(12) Uiso 1 1 calc R . . . .
C014 C 0.6915(3) 0.7310(2) 0.6272(3) 0.0393(9) Uani 1 1 d . . . . .
H014 H 0.648902 0.724607 0.667699 0.040(11) Uiso 1 1 calc R . . . .
C015 C 0.3225(3) 0.12203(19) 0.9197(3) 0.0387(9) Uani 1 1 d . . . . .
H01A H 0.307926 0.085906 0.960453 0.060(13) Uiso 1 1 calc R . . . .
H01B H 0.288058 0.107508 0.858737 0.042(11) Uiso 1 1 calc R . . . .
C016 C 0.5140(3) 0.42287(19) 0.3504(3) 0.0372(9) Uani 1 1 d . . . . .
H016 H 0.573682 0.400274 0.338353 0.052(12) Uiso 1 1 calc R . . . .
C017 C 0.2597(3) 0.30774(19) 0.8884(3) 0.0388(9) Uani 1 1 d . . . . .
C018 C 0.2476(3) 0.3504(2) 0.8073(3) 0.0401(9) Uani 1 1 d . . . . .
H01E H 0.191790 0.330055 0.759236 0.049(12) Uiso 1 1 calc R . . . .
H01F H 0.226940 0.398896 0.818105 0.043(11) Uiso 1 1 calc R . . . .
C019 C 0.8622(3) 0.7247(2) 0.5948(3) 0.0413(9) Uani 1 1 d . . . . .
H019 H 0.935483 0.714462 0.613049 0.065(14) Uiso 1 1 calc R . . . .
C01A C 0.1196(3) 0.5479(2) 0.2697(3) 0.0384(9) Uani 1 1 d . . . . .
C01B C 0.2799(3) 0.1913(2) 0.9392(3) 0.0411(9) Uani 1 1 d . . . . .
H01I H 0.208981 0.184903 0.950038 0.068(15) Uiso 1 1 calc R . . . .
H01J H 0.326743 0.211823 0.992735 0.033(10) Uiso 1 1 calc R . . . .
C01C C 0.8002(3) 0.7158(2) 0.6529(3) 0.0440(10) Uani 1 1 d . . . . .
H01K H 0.830675 0.699320 0.710712 0.041(11) Uiso 1 1 calc R . . . .
C01K C 0.4751(4) 0.0699(2) 0.8953(4) 0.0565(12) Uani 1 1 d . . . . .
H01L H 0.446993 0.068207 0.831379 0.045(12) Uiso 1 1 calc R . . . .
H01M H 0.455753 0.026893 0.921737 0.054(13) Uiso 1 1 calc R . . . .
H01N H 0.552160 0.074055 0.909029 0.067(15) Uiso 1 1 calc R . . . .
H01C H 0.324(3) 0.323(2) 0.934(3) 0.041(11) Uiso 1 1 d . . . . .
H01D H 0.189(3) 0.311(2) 0.911(3) 0.045(11) Uiso 1 1 d . . . . .
C01E C 0.0383(3) 0.5853(2) 0.3052(3) 0.0440(10) Uani 1 1 d . . . . .
H00A H 0.020(3) 0.682(2) 0.235(3) 0.033(10) Uiso 1 1 d . . . . .
H01O H 0.053(3) 0.573(2) 0.376(3) 0.041(11) Uiso 1 1 d . . . . .
H01G H 0.113(4) 0.566(2) 0.205(3) 0.056(13) Uiso 1 1 d . . . . .
H01H H 0.109(3) 0.500(2) 0.268(3) 0.041(11) Uiso 1 1 d . . . . .
H00B H 0.000(3) 0.690(2) 0.330(3) 0.046(11) Uiso 1 1 d . . . . .
H01P H -0.037(4) 0.568(2) 0.270(3) 0.051(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00D 1.226(4) . ?
O002 C00N 1.357(4) . ?
O002 C018 1.428(4) . ?
O003 C00B 1.215(4) . ?
O004 C017 1.417(4) . ?
O004 C01B 1.413(5) . ?
N005 C00B 1.411(4) . ?
N005 C00D 1.400(5) . ?
N005 C00E 1.440(4) . ?
O006 C015 1.413(5) . ?
O006 C01K 1.413(5) . ?
N007 H007 0.8800 . ?
N007 C00F 1.385(4) . ?
N007 C00H 1.381(4) . ?
N008 C00L 1.355(5) . ?
N008 C00U 1.326(5) . ?
N009 C00G 1.298(4) . ?
N009 C00Q 1.480(5) . ?
N00A C00Q 1.468(4) . ?
N00A C00W 1.284(5) . ?
C00B C00I 1.475(5) . ?
C00C C00I 1.412(5) . ?
C00C C00M 1.407(5) . ?
C00C C00T 1.428(5) . ?
C00D C00M 1.467(5) . ?
C00E C00F 1.386(5) . ?
C00E C00V 1.374(5) . ?
C00F C00K 1.410(5) . ?
C00G C00O 1.452(5) . ?
C00G C00W 1.483(5) . ?
C00H C00J 1.357(5) . ?
C00H C00Q 1.503(5) . ?
C00I C00R 1.380(5) . ?
C00J C00K 1.445(5) . ?
C00J C00S 1.499(5) . ?
C00K C00X 1.400(5) . ?
C00L C00O 1.477(5) . ?
C00L C00P 1.387(5) . ?
C00M C014 1.376(5) . ?
C00N C00U 1.388(5) . ?
C00N C00Y 1.376(5) . ?
C00O C010 1.366(5) . ?
C00P H00P 0.9500 . ?
C00P C00Y 1.397(5) . ?
C00Q C01A 1.538(5) . ?
C00R H00R 0.9500 . ?
C00R C013 1.408(5) . ?
C00S C01E 1.546(5) . ?
C00S H00A 0.94(4) . ?
C00S H00B 1.02(4) . ?
C00T C011 1.416(5) . ?
C00T C019 1.406(6) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C012 1.403(5) . ?
C00W C00Z 1.453(5) . ?
C00X H00X 0.9500 . ?
C00X C012 1.384(5) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.349(5) . ?
C010 H010 0.9500 . ?
C010 C016 1.445(5) . ?
C011 H011 0.9500 . ?
C011 C013 1.354(6) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C01C 1.408(6) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C015 C01B 1.494(5) . ?
C016 H016 0.9500 . ?
C017 C018 1.485(6) . ?
C017 H01C 1.01(4) . ?
C017 H01D 1.07(4) . ?
C018 H01E 0.9900 . ?
C018 H01F 0.9900 . ?
C019 H019 0.9500 . ?
C019 C01C 1.371(6) . ?
C01A C01E 1.497(6) . ?
C01A H01G 1.06(5) . ?
C01A H01H 0.92(4) . ?
C01B H01I 0.9900 . ?
C01B H01J 0.9900 . ?
C01C H01K 0.9500 . ?
C01K H01L 0.9800 . ?
C01K H01M 0.9800 . ?
C01K H01N 0.9800 . ?
C01E H01O 1.10(4) . ?
C01E H01P 1.05(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00N O002 C018 119.0(3) . . ?
C01B O004 C017 112.4(3) . . ?
C00B N005 C00E 117.7(3) . . ?
C00D N005 C00B 124.8(3) . . ?
C00D N005 C00E 117.5(3) . . ?
C01K O006 C015 112.0(3) . . ?
C00F N007 H007 126.0 . . ?
C00H N007 H007 126.0 . . ?
C00H N007 C00F 107.9(3) . . ?
C00U N008 C00L 119.0(3) . . ?
C00G N009 C00Q 105.0(3) . . ?
C00W N00A C00Q 104.7(3) . . ?
O003 C00B N005 120.1(3) . . ?
O003 C00B C00I 123.2(3) . . ?
N005 C00B C00I 116.7(3) . . ?
C00I C00C C00T 119.9(3) . . ?
C00M C00C C00I 120.9(3) . . ?
C00M C00C C00T 119.2(3) . . ?
O001 C00D N005 119.3(3) . . ?
O001 C00D C00M 123.7(3) . . ?
N005 C00D C00M 117.0(3) . . ?
C00F C00E N005 120.2(3) . . ?
C00V C00E N005 122.0(3) . . ?
C00V C00E C00F 117.8(3) . . ?
N007 C00F C00E 129.5(3) . . ?
N007 C00F C00K 108.2(3) . . ?
C00E C00F C00K 122.3(3) . . ?
N009 C00G C00O 130.0(3) . . ?
N009 C00G C00W 109.8(3) . . ?
C00O C00G C00W 120.2(3) . . ?
N007 C00H C00Q 122.8(3) . . ?
C00J C00H N007 110.7(3) . . ?
C00J C00H C00Q 126.5(3) . . ?
C00C C00I C00B 120.1(3) . . ?
C00R C00I C00B 119.2(3) . . ?
C00R C00I C00C 120.7(3) . . ?
C00H C00J C00K 106.8(3) . . ?
C00H C00J C00S 123.2(3) . . ?
C00K C00J C00S 130.0(3) . . ?
C00F C00K C00J 106.4(3) . . ?
C00X C00K C00F 119.0(3) . . ?
C00X C00K C00J 134.6(3) . . ?
N008 C00L C00O 116.5(3) . . ?
N008 C00L C00P 120.2(3) . . ?
C00P C00L C00O 123.3(3) . . ?
C00C C00M C00D 120.5(3) . . ?
C014 C00M C00C 120.6(3) . . ?
C014 C00M C00D 118.9(3) . . ?
O002 C00N C00U 115.2(3) . . ?
O002 C00N C00Y 126.5(3) . . ?
C00Y C00N C00U 118.3(3) . . ?
C00G C00O C00L 123.7(3) . . ?
C010 C00O C00G 115.2(3) . . ?
C010 C00O C00L 121.1(3) . . ?
C00L C00P H00P 119.7 . . ?
C00L C00P C00Y 120.5(4) . . ?
C00Y C00P H00P 119.7 . . ?
N009 C00Q C00H 110.8(3) . . ?
N009 C00Q C01A 110.5(3) . . ?
N00A C00Q N009 108.8(3) . . ?
N00A C00Q C00H 109.4(3) . . ?
N00A C00Q C01A 109.3(3) . . ?
C00H C00Q C01A 108.1(3) . . ?
C00I C00R H00R 120.6 . . ?
C00I C00R C013 118.8(4) . . ?
C013 C00R H00R 120.6 . . ?
C00J C00S C01E 108.1(3) . . ?
C00J C00S H00A 108(2) . . ?
C00J C00S H00B 108(2) . . ?
C01E C00S H00A 115(2) . . ?
C01E C00S H00B 110(2) . . ?
H00A C00S H00B 107(3) . . ?
C011 C00T C00C 117.7(4) . . ?
C019 C00T C00C 118.7(3) . . ?
C019 C00T C011 123.6(3) . . ?
N008 C00U C00N 123.7(4) . . ?
N008 C00U H00U 118.1 . . ?
C00N C00U H00U 118.1 . . ?
C00E C00V H00V 119.4 . . ?
C00E C00V C012 121.2(3) . . ?
C012 C00V H00V 119.4 . . ?
N00A C00W C00G 111.7(3) . . ?
N00A C00W C00Z 127.6(4) . . ?
C00Z C00W C00G 120.7(3) . . ?
C00K C00X H00X 120.7 . . ?
C012 C00X C00K 118.7(3) . . ?
C012 C00X H00X 120.7 . . ?
C00N C00Y C00P 118.3(3) . . ?
C00N C00Y H00Y 120.9 . . ?
C00P C00Y H00Y 120.9 . . ?
C00W C00Z H00Z 121.9 . . ?
C016 C00Z C00W 116.2(3) . . ?
C016 C00Z H00Z 121.9 . . ?
C00O C010 H010 117.7 . . ?
C00O C010 C016 124.5(4) . . ?
C016 C010 H010 117.7 . . ?
C00T C011 H011 119.5 . . ?
C013 C011 C00T 121.1(4) . . ?
C013 C011 H011 119.5 . . ?
C00V C012 H012 119.5 . . ?
C00X C012 C00V 121.0(3) . . ?
C00X C012 H012 119.5 . . ?
C00R C013 H013 119.1 . . ?
C011 C013 C00R 121.8(4) . . ?
C011 C013 H013 119.1 . . ?
C00M C014 H014 120.0 . . ?
C00M C014 C01C 120.1(4) . . ?
C01C C014 H014 120.0 . . ?
O006 C015 H01A 109.9 . . ?
O006 C015 H01B 109.9 . . ?
O006 C015 C01B 108.7(3) . . ?
H01A C015 H01B 108.3 . . ?
C01B C015 H01A 109.9 . . ?
C01B C015 H01B 109.9 . . ?
C00Z C016 C010 123.1(3) . . ?
C00Z C016 H016 118.4 . . ?
C010 C016 H016 118.4 . . ?
O004 C017 C018 108.2(3) . . ?
O004 C017 H01C 109(2) . . ?
O004 C017 H01D 108(2) . . ?
C018 C017 H01C 110(2) . . ?
C018 C017 H01D 109(2) . . ?
H01C C017 H01D 113(3) . . ?
O002 C018 C017 108.6(3) . . ?
O002 C018 H01E 110.0 . . ?
O002 C018 H01F 110.0 . . ?
C017 C018 H01E 110.0 . . ?
C017 C018 H01F 110.0 . . ?
H01E C018 H01F 108.3 . . ?
C00T C019 H019 119.5 . . ?
C01C C019 C00T 121.0(4) . . ?
C01C C019 H019 119.5 . . ?
C00Q C01A H01G 106(3) . . ?
C00Q C01A H01H 111(3) . . ?
C01E C01A C00Q 112.6(3) . . ?
C01E C01A H01G 107(2) . . ?
C01E C01A H01H 111(2) . . ?
H01G C01A H01H 109(4) . . ?
O004 C01B C015 109.2(3) . . ?
O004 C01B H01I 109.8 . . ?
O004 C01B H01J 109.8 . . ?
C015 C01B H01I 109.8 . . ?
C015 C01B H01J 109.8 . . ?
H01I C01B H01J 108.3 . . ?
C014 C01C H01K 119.8 . . ?
C019 C01C C014 120.4(4) . . ?
C019 C01C H01K 119.8 . . ?
O006 C01K H01L 109.5 . . ?
O006 C01K H01M 109.5 . . ?
O006 C01K H01N 109.5 . . ?
H01L C01K H01M 109.5 . . ?
H01L C01K H01N 109.5 . . ?
H01M C01K H01N 109.5 . . ?
C00S C01E H01O 109(2) . . ?
C00S C01E H01P 109(2) . . ?
C01A C01E C00S 111.6(3) . . ?
C01A C01E H01O 108(2) . . ?
C01A C01E H01P 108(2) . . ?
H01O C01E H01P 111(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00D C00M C00C -179.9(3) . . . . ?
O001 C00D C00M C014 1.4(5) . . . . ?
O002 C00N C00U N008 178.9(3) . . . . ?
O002 C00N C00Y C00P -179.5(3) . . . . ?
O003 C00B C00I C00C 179.1(3) . . . . ?
O003 C00B C00I C00R -1.0(5) . . . . ?
O004 C017 C018 O002 -68.3(4) . . . . ?
N005 C00B C00I C00C -1.7(5) . . . . ?
N005 C00B C00I C00R 178.2(3) . . . . ?
N005 C00D C00M C00C 0.1(5) . . . . ?
N005 C00D C00M C014 -178.6(3) . . . . ?
N005 C00E C00F N007 0.7(6) . . . . ?
N005 C00E C00F C00K -179.4(3) . . . . ?
N005 C00E C00V C012 179.6(3) . . . . ?
O006 C015 C01B O004 76.3(4) . . . . ?
N007 C00F C00K C00J -0.5(4) . . . . ?
N007 C00F C00K C00X 179.6(3) . . . . ?
N007 C00H C00J C00K 0.3(4) . . . . ?
N007 C00H C00J C00S -179.4(3) . . . . ?
N007 C00H C00Q N009 70.3(4) . . . . ?
N007 C00H C00Q N00A -49.7(5) . . . . ?
N007 C00H C00Q C01A -168.5(3) . . . . ?
N008 C00L C00O C00G -164.2(3) . . . . ?
N008 C00L C00O C010 15.4(5) . . . . ?
N008 C00L C00P C00Y -0.2(5) . . . . ?
N009 C00G C00O C00L 2.1(6) . . . . ?
N009 C00G C00O C010 -177.6(4) . . . . ?
N009 C00G C00W N00A -0.1(4) . . . . ?
N009 C00G C00W C00Z 179.0(3) . . . . ?
N009 C00Q C01A C01E 79.5(4) . . . . ?
N00A C00Q C01A C01E -160.8(3) . . . . ?
N00A C00W C00Z C016 177.9(4) . . . . ?
C00B N005 C00D O001 178.5(3) . . . . ?
C00B N005 C00D C00M -1.5(5) . . . . ?
C00B N005 C00E C00F 96.3(4) . . . . ?
C00B N005 C00E C00V -83.6(4) . . . . ?
C00B C00I C00R C013 179.4(3) . . . . ?
C00C C00I C00R C013 -0.8(5) . . . . ?
C00C C00M C014 C01C 0.6(6) . . . . ?
C00C C00T C011 C013 -0.2(5) . . . . ?
C00C C00T C019 C01C 0.1(6) . . . . ?
C00D N005 C00B O003 -178.4(3) . . . . ?
C00D N005 C00B C00I 2.3(5) . . . . ?
C00D N005 C00E C00F -82.6(4) . . . . ?
C00D N005 C00E C00V 97.5(4) . . . . ?
C00D C00M C014 C01C 179.3(3) . . . . ?
C00E N005 C00B O003 2.7(5) . . . . ?
C00E N005 C00B C00I -176.6(3) . . . . ?
C00E N005 C00D O001 -2.7(5) . . . . ?
C00E N005 C00D C00M 177.4(3) . . . . ?
C00E C00F C00K C00J 179.6(3) . . . . ?
C00E C00F C00K C00X -0.2(5) . . . . ?
C00E C00V C012 C00X 0.0(6) . . . . ?
C00F N007 C00H C00J -0.6(4) . . . . ?
C00F N007 C00H C00Q 177.3(3) . . . . ?
C00F C00E C00V C012 -0.3(6) . . . . ?
C00F C00K C00X C012 -0.1(5) . . . . ?
C00G N009 C00Q N00A -0.4(4) . . . . ?
C00G N009 C00Q C00H -120.6(3) . . . . ?
C00G N009 C00Q C01A 119.6(3) . . . . ?
C00G C00O C010 C016 -1.7(5) . . . . ?
C00G C00W C00Z C016 -1.0(5) . . . . ?
C00H N007 C00F C00E -179.5(4) . . . . ?
C00H N007 C00F C00K 0.7(4) . . . . ?
C00H C00J C00K C00F 0.1(4) . . . . ?
C00H C00J C00K C00X 180.0(4) . . . . ?
C00H C00J C00S C01E 16.9(5) . . . . ?
C00H C00Q C01A C01E -41.9(4) . . . . ?
C00I C00C C00M C00D 0.4(5) . . . . ?
C00I C00C C00M C014 179.1(3) . . . . ?
C00I C00C C00T C011 0.2(5) . . . . ?
C00I C00C C00T C019 -179.4(3) . . . . ?
C00I C00R C013 C011 0.7(5) . . . . ?
C00J C00H C00Q N009 -112.2(4) . . . . ?
C00J C00H C00Q N00A 127.9(4) . . . . ?
C00J C00H C00Q C01A 9.0(5) . . . . ?
C00J C00K C00X C012 -179.9(4) . . . . ?
C00J C00S C01E C01A -49.4(5) . . . . ?
C00K C00J C00S C01E -162.7(4) . . . . ?
C00K C00X C012 C00V 0.3(6) . . . . ?
C00L N008 C00U C00N 0.9(5) . . . . ?
C00L C00O C010 C016 178.6(3) . . . . ?
C00L C00P C00Y C00N 0.4(5) . . . . ?
C00M C00C C00I C00B 0.4(5) . . . . ?
C00M C00C C00I C00R -179.5(3) . . . . ?
C00M C00C C00T C011 180.0(3) . . . . ?
C00M C00C C00T C019 0.4(5) . . . . ?
C00M C014 C01C C019 -0.1(6) . . . . ?
C00N O002 C018 C017 168.0(3) . . . . ?
C00O C00G C00W N00A -179.8(3) . . . . ?
C00O C00G C00W C00Z -0.7(5) . . . . ?
C00O C00L C00P C00Y 178.4(3) . . . . ?
C00O C010 C016 C00Z -0.1(6) . . . . ?
C00P C00L C00O C00G 17.1(5) . . . . ?
C00P C00L C00O C010 -163.2(3) . . . . ?
C00Q N009 C00G C00O 179.9(3) . . . . ?
C00Q N009 C00G C00W 0.3(4) . . . . ?
C00Q N00A C00W C00G -0.1(4) . . . . ?
C00Q N00A C00W C00Z -179.1(3) . . . . ?
C00Q C00H C00J C00K -177.5(3) . . . . ?
C00Q C00H C00J C00S 2.8(6) . . . . ?
C00Q C01A C01E C00S 65.4(5) . . . . ?
C00S C00J C00K C00F 179.7(4) . . . . ?
C00S C00J C00K C00X -0.4(7) . . . . ?
C00T C00C C00I C00B -179.8(3) . . . . ?
C00T C00C C00I C00R 0.3(5) . . . . ?
C00T C00C C00M C00D -179.4(3) . . . . ?
C00T C00C C00M C014 -0.7(5) . . . . ?
C00T C011 C013 C00R -0.2(6) . . . . ?
C00T C019 C01C C014 -0.2(6) . . . . ?
C00U N008 C00L C00O -179.1(3) . . . . ?
C00U N008 C00L C00P -0.4(5) . . . . ?
C00U C00N C00Y C00P 0.0(5) . . . . ?
C00V C00E C00F N007 -179.4(4) . . . . ?
C00V C00E C00F C00K 0.4(5) . . . . ?
C00W N00A C00Q N009 0.3(4) . . . . ?
C00W N00A C00Q C00H 121.4(3) . . . . ?
C00W N00A C00Q C01A -120.4(3) . . . . ?
C00W C00G C00O C00L -178.3(3) . . . . ?
C00W C00G C00O C010 2.0(5) . . . . ?
C00W C00Z C016 C010 1.5(5) . . . . ?
C00Y C00N C00U N008 -0.7(5) . . . . ?
C011 C00T C019 C01C -179.5(4) . . . . ?
C017 O004 C01B C015 -164.9(3) . . . . ?
C018 O002 C00N C00U -170.8(3) . . . . ?
C018 O002 C00N C00Y 8.8(5) . . . . ?
C019 C00T C011 C013 179.4(4) . . . . ?
C01B O004 C017 C018 -176.7(3) . . . . ?
C01K O006 C015 C01B -167.9(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.591 0.000 0.500 394.6 93.6 '2 C7H8'
2 -0.960 0.500 0.000 394.6 93.6 '2 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_phdp2
_database_code_depnum_ccdc_archive 'CCDC 2369726'
loop_
_audit_author_name
_audit_author_address
'Sungryul Bae'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H36 N4 O3, C12 H6 N2 O2'
_chemical_formula_sum            'C56 H42 N6 O5'
_chemical_formula_weight         878.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4180(17)
_cell_length_b                   12.809(3)
_cell_length_c                   40.083(8)
_cell_angle_alpha                91.42(3)
_cell_angle_beta                 92.29(3)
_cell_angle_gamma                106.79(3)
_cell_volume                     4131.5(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    87571
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.000
_cell_measurement_theta_min      0.401
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            46476
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.838
_diffrn_reflns_theta_min         1.503
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rayonix SX165 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13662
_reflns_number_total             23370
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.073(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1294
_refine_ls_number_reflns         23370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.1025
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1786P)²+1.7913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2804
_refine_ls_wR_factor_ref         0.3123
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C01W(H01A,H01C), C022(H02G,H02H), C026(H02A,H02B), C02B(H02J,H02O), C02C(H02P,
 H02Q), C02H(H02C,H02D), C031(H03A,H03B), C038(H03C,H03D), C039(H03M,H03N),
 C03H(H03P,H03Q), C03J(H03E,H03G), C03K(H03R,H03S), C03L(H03H,H03I), C03N(H03U,
 H03V)
1.b Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), C00Z(H00Z), C01B(H01B), C01F(H01F), C01H(H01H),
 C01I(H01I), C01N(H01N), C01P(H01P), C01U(H01U), C01V(H01V), C01Z(H01Z),
 C020(H020), C021(H021), C024(H024), C028(H028), C029(H029), C02A(H02I),
 C02D(H02R), C02E(H02E), C02F(H02F), C02I(H02T), C02J(H02U), C02K(H02K),
 C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02V), C02P(H02Z), C02R(H02W),
 C02S(H02S), C02T(H02X), C02U(H02Y), C02V(H1), C02W(H02), C02Y(H2), C02Z(H3),
 C030(H030), C032(H032), C033(H033), C035(H035), C036(H036), C03A(H03Z),
 C03B(H4), C03D(H03O), C03F(H03F), C03G(H03), C03I(H5), C03M(H03T), C03O(H03W)
1.c Idealised Me refined as rotating group:
 C03P(H03J,H03K,H03L), C03Q(H03X,H03Y,H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 1.1543(3) 1.29475(18) 0.45123(7) 0.0467(6) Uani 1 1 d . . . . .
O002 O 1.0593(3) 1.3916(2) 0.39251(7) 0.0495(6) Uani 1 1 d . . . . .
O003 O 0.1746(3) 0.80587(19) 0.04838(7) 0.0476(6) Uani 1 1 d . . . . .
O004 O 0.1125(3) 0.9186(2) 0.10700(8) 0.0520(7) Uani 1 1 d . . . . .
N005 N 0.9426(3) 0.5834(2) 0.45152(7) 0.0361(6) Uani 1 1 d . . . . .
N006 N 0.8248(3) 0.6622(2) 0.37976(7) 0.0367(6) Uani 1 1 d . . . . .
H006 H 0.917602 0.716242 0.380391 0.056(13) Uiso 1 1 calc R . . . .
N007 N -0.1185(3) 0.1901(2) 0.12048(7) 0.0355(6) Uani 1 1 d . . . . .
H007 H -0.025184 0.243375 0.120114 0.051(12) Uiso 1 1 calc R . . . .
O008 O 1.4607(4) 1.2236(2) 0.37738(8) 0.0575(7) Uani 1 1 d . . . . .
N009 N -0.0304(4) 0.0943(2) 0.04874(7) 0.0376(6) Uani 1 1 d . . . . .
N00A N -0.0913(3) 0.2663(2) 0.05200(7) 0.0354(5) Uani 1 1 d . . . . .
O00B O 0.5140(4) 0.7530(2) 0.12181(8) 0.0594(8) Uani 1 1 d . . . . .
N00C N 0.8833(3) 0.7542(2) 0.44827(7) 0.0349(5) Uani 1 1 d . . . . .
N00D N 1.0026(3) 0.9032(2) 0.37439(7) 0.0375(6) Uani 1 1 d . . . . .
N00E N 1.2111(4) 0.7868(2) 0.39064(7) 0.0393(6) Uani 1 1 d . . . . .
O00F O 0.9314(4) 1.2961(2) 0.32543(8) 0.0580(7) Uani 1 1 d . . . . .
O00G O 0.0070(4) 0.8332(2) 0.17170(8) 0.0600(8) Uani 1 1 d . . . . .
N00H N 0.0647(3) 0.4305(2) 0.12585(7) 0.0382(6) Uani 1 1 d . . . . .
N00I N 0.2686(4) 0.3115(2) 0.10977(8) 0.0406(6) Uani 1 1 d . . . . .
N00J N 0.3079(4) 0.5686(2) 0.03648(8) 0.0414(6) Uani 1 1 d . . . . .
N00K N 1.2913(4) 1.0599(2) 0.46344(8) 0.0420(6) Uani 1 1 d . . . . .
O00L O 1.6385(4) 1.1161(3) 0.41439(10) 0.0746(10) Uani 1 1 d . . . . .
O00M O 0.6785(4) 0.6379(3) 0.08553(10) 0.0741(10) Uani 1 1 d . . . . .
C00N C -0.2062(4) 0.1300(2) 0.09305(8) 0.0345(6) Uani 1 1 d . . . . .
C00O C 1.2687(4) 1.0179(3) 0.28547(9) 0.0405(7) Uani 1 1 d . . . . .
C00P C 1.0340(4) 0.7682(3) 0.45969(8) 0.0359(6) Uani 1 1 d . . . . .
C00Q C 0.7495(4) 0.6087(2) 0.40700(8) 0.0346(6) Uani 1 1 d . . . . .
C00R C -0.2033(4) 0.1517(2) 0.14851(9) 0.0357(6) Uani 1 1 d . . . . .
C00S C -0.0235(4) 0.2790(3) 0.19288(9) 0.0388(7) Uani 1 1 d . . . . .
C00T C 0.3301(4) 0.4205(2) 0.10914(9) 0.0369(7) Uani 1 1 d . . . . .
C00U C 1.2755(4) 0.8949(2) 0.39104(8) 0.0351(6) Uani 1 1 d . . . . .
C00V C 0.8871(4) 0.7358(3) 0.30740(9) 0.0389(7) Uani 1 1 d . . . . .
C00W C 0.0850(4) 0.4613(3) 0.21791(9) 0.0399(7) Uani 1 1 d . . . . .
C00X C 0.2206(4) 0.4853(3) 0.11955(8) 0.0362(6) Uani 1 1 d . . . . .
C00Y C 1.0687(4) 0.6619(3) 0.46218(8) 0.0359(6) Uani 1 1 d . . . . .
C00Z C 0.9954(4) 0.9990(3) 0.45807(9) 0.0383(7) Uani 1 1 d . . . . .
H00Z H 0.895681 0.940323 0.457479 0.047(11) Uiso 1 1 calc R . . . .
C010 C 1.1642(4) 0.8680(3) 0.46869(8) 0.0358(6) Uani 1 1 d . . . . .
C011 C 1.1808(4) 0.8330(3) 0.30738(8) 0.0401(7) Uani 1 1 d . . . . .
C012 C 1.1619(4) 0.9592(2) 0.38051(8) 0.0350(6) Uani 1 1 d . . . . .
C013 C 1.1416(4) 0.9206(3) 0.29173(8) 0.0384(7) Uani 1 1 d . . . . .
C014 C 0.7295(4) 0.6165(2) 0.35140(9) 0.0375(7) Uani 1 1 d . . . . .
C015 C -0.1705(4) 0.1864(3) 0.18210(9) 0.0396(7) Uani 1 1 d . . . . .
C016 C 0.2460(4) 0.4647(3) 0.20821(8) 0.0399(7) Uani 1 1 d . . . . .
C017 C -0.3435(4) 0.0534(2) 0.10248(9) 0.0382(7) Uani 1 1 d . . . . .
C018 C 1.1470(4) 0.9784(2) 0.46344(8) 0.0361(6) Uani 1 1 d . . . . .
C019 C 0.9754(4) 0.9124(3) 0.28254(9) 0.0385(7) Uani 1 1 d . . . . .
C01A C 0.0548(4) 0.2781(3) 0.04064(8) 0.0356(6) Uani 1 1 d . . . . .
C01B C 0.8517(4) 0.8201(3) 0.29077(8) 0.0389(7) Uani 1 1 d . . . . .
H01B H 0.739238 0.814773 0.284764 0.040(10) Uiso 1 1 calc R . . . .
C01C C 0.5921(4) 0.5325(2) 0.36157(9) 0.0393(7) Uani 1 1 d . . . . .
C01D C 0.7498(4) 0.6439(3) 0.31776(9) 0.0398(7) Uani 1 1 d . . . . .
C01E C 0.6082(4) 0.5293(2) 0.39697(9) 0.0373(7) Uani 1 1 d . . . . .
C01F C 0.2401(4) 0.1622(3) 0.02482(9) 0.0416(7) Uani 1 1 d . . . . .
H01F H 0.261928 0.093701 0.022455 0.038(10) Uiso 1 1 calc R . . . .
C01G C 0.3785(5) 0.5626(3) 0.21242(9) 0.0428(8) Uani 1 1 d . . . . .
C01H C 0.1368(4) 0.2798(3) 0.18544(9) 0.0408(7) Uani 1 1 d . . . . .
H01H H 0.153861 0.217025 0.174807 0.041(10) Uiso 1 1 calc R . . . .
C01I C 1.0524(4) 0.7420(3) 0.31521(9) 0.0400(7) Uani 1 1 d . . . . .
H01I H 1.077949 0.683349 0.326053 0.039(10) Uiso 1 1 calc R . . . .
C01J C 1.1355(4) 1.1873(2) 0.45445(9) 0.0388(7) Uani 1 1 d . . . . .
C01K C 0.0905(4) 0.1711(3) 0.03827(9) 0.0374(7) Uani 1 1 d . . . . .
C01L C -0.3451(4) 0.0659(2) 0.13771(9) 0.0385(7) Uani 1 1 d . . . . .
C01M C 0.2730(4) 0.3701(3) 0.19317(9) 0.0399(7) Uani 1 1 d . . . . .
C01N C 1.3093(4) 0.8544(3) 0.48109(9) 0.0411(7) Uani 1 1 d . . . . .
H01N H 1.396704 0.918025 0.487666 0.040(10) Uiso 1 1 calc R . . . .
C01O C 0.1651(4) 0.4871(3) 0.03664(9) 0.0376(7) Uani 1 1 d . . . . .
C01P C 1.2838(4) 1.1595(3) 0.45890(9) 0.0403(7) Uani 1 1 d . . . . .
H01P H 1.385369 1.216274 0.458616 0.052(12) Uiso 1 1 calc R . . . .
C01Q C -0.1554(4) 0.1493(2) 0.05755(9) 0.0365(6) Uani 1 1 d . . . . .
C01R C 0.1804(4) 0.3758(3) 0.03148(9) 0.0371(7) Uani 1 1 d . . . . .
C01S C 1.4361(5) 1.0281(3) 0.29537(9) 0.0438(8) Uani 1 1 d . . . . .
C01T C 1.2284(5) 1.1060(3) 0.26990(9) 0.0430(7) Uani 1 1 d . . . . .
C01U C 1.2266(4) 0.6557(3) 0.47573(9) 0.0402(7) Uani 1 1 d . . . . .
H01U H 1.249586 0.587823 0.478052 0.025(8) Uiso 1 1 calc R . . . .
C01V C 0.9883(4) 1.1038(3) 0.45359(9) 0.0398(7) Uani 1 1 d . . . . .
H01V H 0.884626 1.118392 0.449984 0.050(12) Uiso 1 1 calc R . . . .
C01W C 0.4943(4) 0.4608(3) 0.42080(9) 0.0408(7) Uani 1 1 d . . . . .
H01A H 0.463071 0.383347 0.412876 0.041(10) Uiso 1 1 calc R . . . .
H01C H 0.391634 0.483452 0.421594 0.028(8) Uiso 1 1 calc R . . . .
C01X C 1.2227(4) 1.0713(3) 0.37605(9) 0.0392(7) Uani 1 1 d . . . . .
C01Y C 0.2797(4) 0.6001(3) 0.12336(9) 0.0396(7) Uani 1 1 d . . . . .
C01Z C 0.3008(4) 0.6697(3) 0.04082(9) 0.0412(7) Uani 1 1 d . . . . .
H01Z H 0.401891 0.727068 0.040762 0.040(10) Uiso 1 1 calc R . . . .
C020 C -0.4555(4) 0.0129(3) 0.16125(10) 0.0437(8) Uani 1 1 d . . . . .
H020 H -0.549916 -0.046466 0.154712 0.044(11) Uiso 1 1 calc R . . . .
C021 C 0.9390(5) 1.0015(3) 0.26607(10) 0.0441(8) Uani 1 1 d . . . . .
H021 H 0.827308 0.995823 0.259274 0.059(13) Uiso 1 1 calc R . . . .
C022 C -0.4684(4) -0.0206(3) 0.07834(9) 0.0406(7) Uani 1 1 d . . . . .
H02G H -0.571004 0.002417 0.077234 0.10(2) Uiso 1 1 calc R . . . .
H02H H -0.497035 -0.096158 0.086175 0.032(9) Uiso 1 1 calc R . . . .
C023 C 0.8156(4) 0.6359(2) 0.44244(9) 0.0355(6) Uani 1 1 d . . . . .
C024 C 0.0167(4) 0.5084(3) 0.04188(9) 0.0393(7) Uani 1 1 d . . . . .
H024 H -0.082170 0.449421 0.042380 0.036(10) Uiso 1 1 calc R . . . .
C025 C 0.4903(4) 0.4713(3) 0.09978(10) 0.0431(7) Uani 1 1 d . . . . .
C026 C 0.6699(4) 0.5910(3) 0.46534(9) 0.0393(7) Uani 1 1 d . . . . .
H02A H 0.713161 0.595847 0.488839 0.039(10) Uiso 1 1 calc R . . . .
H02B H 0.592163 0.635870 0.463615 0.071(15) Uiso 1 1 calc R . . . .
C027 C 0.1553(4) 0.6978(3) 0.04547(9) 0.0399(7) Uani 1 1 d . . . . .
C028 C 1.1133(5) 1.1266(3) 0.36437(10) 0.0437(8) Uani 1 1 d . . . . .
H028 H 1.151225 1.202822 0.361048 0.049(11) Uiso 1 1 calc R . . . .
C029 C -0.0466(4) 0.3676(3) 0.21016(9) 0.0404(7) Uani 1 1 d . . . . .
H029 H -0.154604 0.364759 0.216931 0.005(6) Uiso 1 1 calc R . . . .
C02A C 0.0092(4) 0.6142(3) 0.04643(9) 0.0404(7) Uani 1 1 d . . . . .
H02I H -0.093219 0.628864 0.050096 0.069(15) Uiso 1 1 calc R . . . .
C02B C -0.3996(4) -0.0174(3) 0.04386(9) 0.0413(7) Uani 1 1 d . . . . .
H02J H -0.491821 -0.050023 0.027200 0.047(11) Uiso 1 1 calc R . . . .
H02O H -0.321067 -0.061882 0.043314 0.025(8) Uiso 1 1 calc R . . . .
C02C C -0.3106(4) 0.0985(3) 0.03440(9) 0.0395(7) Uani 1 1 d . . . . .
H02P H -0.387582 0.143918 0.035856 0.059(13) Uiso 1 1 calc R . . . .
H02Q H -0.277288 0.097776 0.011004 0.049(11) Uiso 1 1 calc R . . . .
C02D C 0.0609(5) 0.5565(3) 0.23392(10) 0.0458(8) Uani 1 1 d . . . . .
H02R H -0.045439 0.554346 0.241521 0.015(7) Uiso 1 1 calc R . . . .
C02E C 0.4727(5) 0.4735(3) 0.33765(10) 0.0469(8) Uani 1 1 d . . . . .
H02E H 0.380149 0.416335 0.343989 0.045(11) Uiso 1 1 calc R . . . .
C02F C 1.3396(4) 0.7507(3) 0.48493(10) 0.0433(8) Uani 1 1 d . . . . .
H02F H 1.444178 0.749082 0.494390 0.044(11) Uiso 1 1 calc R . . . .
C02G C 1.4404(4) 0.9467(3) 0.40039(10) 0.0428(7) Uani 1 1 d . . . . .
C02H C 0.5771(4) 0.4722(3) 0.45553(9) 0.0400(7) Uani 1 1 d . . . . .
H02C H 0.656287 0.428079 0.456348 0.034(9) Uiso 1 1 calc R . . . .
H02D H 0.491700 0.443209 0.471886 0.062(13) Uiso 1 1 calc R . . . .
C02I C 0.3199(4) 0.3597(3) 0.01929(10) 0.0423(7) Uani 1 1 d . . . . .
H02T H 0.403998 0.421834 0.012745 0.050(12) Uiso 1 1 calc R . . . .
C02J C 0.4371(5) 0.3743(3) 0.18530(9) 0.0449(8) Uani 1 1 d . . . . .
H02U H 0.459864 0.309913 0.177270 0.053(12) Uiso 1 1 calc R . . . .
C02K C 0.6275(5) 0.5844(3) 0.29498(10) 0.0460(8) Uani 1 1 d . . . . .
H02K H 0.635339 0.601366 0.272047 0.037(10) Uiso 1 1 calc R . . . .
C02L C 1.0605(5) 1.0934(3) 0.26002(10) 0.0460(8) Uani 1 1 d . . . . .
H02L H 1.032405 1.150732 0.248891 0.066(14) Uiso 1 1 calc R . . . .
C02M C 1.4716(5) 0.9351(3) 0.30984(9) 0.0454(8) Uani 1 1 d . . . . .
H02M H 1.583623 0.939330 0.315872 0.026(8) Uiso 1 1 calc R . . . .
C02N C 1.5569(5) 1.1260(3) 0.29104(10) 0.0482(8) Uani 1 1 d . . . . .
H02N H 1.669076 1.134195 0.298106 0.011(6) Uiso 1 1 calc R . . . .
C02O C -0.4240(5) 0.0487(3) 0.19403(10) 0.0477(8) Uani 1 1 d . . . . .
H02V H -0.498834 0.014167 0.210273 0.041(10) Uiso 1 1 calc R . . . .
C02P C 0.9014(5) 0.9586(3) 0.36325(9) 0.0426(7) Uani 1 1 d . . . . .
H02Z H 0.787879 0.919334 0.358774 0.043(11) Uiso 1 1 calc R . . . .
C02Q C 1.3987(4) 1.1294(3) 0.38418(10) 0.0438(8) Uani 1 1 d . . . . .
C02R C -0.2842(5) 0.1349(3) 0.20414(10) 0.0444(8) Uani 1 1 d . . . . .
H02W H -0.267849 0.158294 0.227025 0.039(10) Uiso 1 1 calc R . . . .
C02S C 1.3556(5) 1.2020(3) 0.26560(11) 0.0495(9) Uani 1 1 d . . . . .
H02S H 1.330857 1.261253 0.254939 0.078(16) Uiso 1 1 calc R . . . .
C02T C 0.3491(5) 0.2547(3) 0.01560(10) 0.0438(8) Uani 1 1 d . . . . .
H02X H 0.449325 0.250707 0.006298 0.042(10) Uiso 1 1 calc R . . . .
C02U C 0.1878(5) 0.6491(3) 0.23829(10) 0.0485(9) Uani 1 1 d . . . . .
H02Y H 0.169445 0.710643 0.249425 0.048(11) Uiso 1 1 calc R . . . .
C02V C 0.3704(5) 0.2535(3) 0.10240(10) 0.0481(8) Uani 1 1 d . . . . .
H1 H 0.328772 0.176257 0.102951 0.048(11) Uiso 1 1 calc R . . . .
C02W C 1.3145(5) 0.7279(3) 0.39779(10) 0.0473(8) Uani 1 1 d . . . . .
H02 H 1.270548 0.650650 0.397065 0.052(12) Uiso 1 1 calc R . . . .
C02X C 0.5356(5) 0.5675(3) 0.20152(9) 0.0472(8) Uani 1 1 d . . . . .
C02Y C -0.0331(5) 0.4876(3) 0.13660(9) 0.0447(8) Uani 1 1 d . . . . .
H2 H -0.143603 0.448547 0.141422 0.060(13) Uiso 1 1 calc R . . . .
C02Z C 0.1724(5) 0.6561(3) 0.13452(10) 0.0459(8) Uani 1 1 d . . . . .
H3 H 0.209084 0.733315 0.137426 0.088(18) Uiso 1 1 calc R . . . .
C030 C 1.3519(5) 0.8423(3) 0.31514(9) 0.0458(8) Uani 1 1 d . . . . .
H030 H 1.381355 0.782110 0.324153 0.036(10) Uiso 1 1 calc R . . . .
C031 C 0.9410(5) 1.3247(3) 0.41310(10) 0.0460(8) Uani 1 1 d . . . . .
H03A H 0.910414 1.248137 0.404419 0.065(14) Uiso 1 1 calc R . . . .
H03B H 0.839292 1.348793 0.412639 0.060(13) Uiso 1 1 calc R . . . .
C032 C 0.0142(5) 0.5998(3) 0.14128(10) 0.0479(8) Uani 1 1 d . . . . .
H032 H -0.061371 0.636545 0.148974 0.062(13) Uiso 1 1 calc R . . . .
C033 C 0.9492(5) 1.0695(3) 0.35766(10) 0.0457(8) Uani 1 1 d . . . . .
H033 H 0.871310 1.104840 0.349497 0.057(13) Uiso 1 1 calc R . . . .
C034 C 0.3480(5) 0.6570(3) 0.22669(9) 0.0461(8) Uani 1 1 d . . . . .
C035 C 1.5149(5) 1.2116(3) 0.27653(11) 0.0527(9) Uani 1 1 d . . . . .
H035 H 1.598708 1.278521 0.274097 0.085(17) Uiso 1 1 calc R . . . .
C036 C 0.5615(5) 0.4681(3) 0.18904(10) 0.0484(9) Uani 1 1 d . . . . .
H036 H 0.669973 0.468486 0.183205 0.075(16) Uiso 1 1 calc R . . . .
C037 C 1.5050(4) 1.0673(3) 0.40099(11) 0.0500(9) Uani 1 1 d . . . . .
C038 C 1.0102(5) 1.3315(3) 0.44784(10) 0.0444(8) Uani 1 1 d . . . . .
H03C H 1.038549 1.408171 0.456355 0.071(15) Uiso 1 1 calc R . . . .
H03D H 0.923666 1.287168 0.461911 0.045(11) Uiso 1 1 calc R . . . .
C039 C 0.0557(5) 0.9776(3) 0.13180(11) 0.0505(9) Uani 1 1 d . . . . .
H03M H -0.002544 1.025121 0.120630 0.059(13) Uiso 1 1 calc R . . . .
H03N H 0.153313 1.025522 0.144747 0.057(13) Uiso 1 1 calc R . . . .
C03A C 1.5447(5) 0.8841(4) 0.40848(11) 0.0506(9) Uani 1 1 d . . . . .
H03Z H 1.657449 0.917895 0.415464 0.049(11) Uiso 1 1 calc R . . . .
C03B C 0.5344(6) 0.2980(4) 0.09390(11) 0.0534(9) Uani 1 1 d . . . . .
H4 H 0.603766 0.252706 0.089842 0.090(19) Uiso 1 1 calc R . . . .
C03C C 0.5515(5) 0.5915(3) 0.09844(11) 0.0512(9) Uani 1 1 d . . . . .
C03D C 0.4767(6) 0.7546(3) 0.22805(11) 0.0567(10) Uani 1 1 d . . . . .
H03O H 0.459000 0.818746 0.237562 0.074(16) Uiso 1 1 calc R . . . .
C03E C 0.4518(5) 0.6575(3) 0.11551(10) 0.0450(8) Uani 1 1 d . . . . .
C03F C 0.4919(5) 0.4999(3) 0.30472(10) 0.0506(9) Uani 1 1 d . . . . .
H03F H 0.411819 0.459984 0.288200 0.082(17) Uiso 1 1 calc R . . . .
C03G C 1.4829(5) 0.7729(3) 0.40627(11) 0.0517(9) Uani 1 1 d . . . . .
H03 H 1.552873 0.727706 0.410396 0.083(17) Uiso 1 1 calc R . . . .
C03H C -0.0583(5) 0.9090(3) 0.15557(11) 0.0511(9) Uani 1 1 d . . . . .
H03P H -0.085078 0.957469 0.172706 0.058(13) Uiso 1 1 calc R . . . .
H03Q H -0.163330 0.869076 0.143206 0.052(12) Uiso 1 1 calc R . . . .
C03I C 0.5926(5) 0.4081(3) 0.09156(11) 0.0512(9) Uani 1 1 d . . . . .
H5 H 0.701380 0.441060 0.084408 0.051(12) Uiso 1 1 calc R . . . .
C03J C 0.8619(5) 1.3675(3) 0.34353(11) 0.0488(8) Uani 1 1 d . . . . .
H03E H 0.767681 1.323461 0.355909 0.11(2) Uiso 1 1 calc R . . . .
H03G H 0.817789 1.411121 0.327553 0.065(14) Uiso 1 1 calc R . . . .
C03K C -0.0172(5) 0.8471(3) 0.08686(11) 0.0480(8) Uani 1 1 d . . . . .
H03R H -0.117740 0.872370 0.087353 0.061(13) Uiso 1 1 calc R . . . .
H03S H -0.044692 0.772963 0.095787 0.057(13) Uiso 1 1 calc R . . . .
C03L C 0.9858(5) 1.4440(3) 0.36799(11) 0.0496(9) Uani 1 1 d . . . . .
H03H H 1.075263 1.491667 0.355281 0.10(2) Uiso 1 1 calc R . . . .
H03I H 0.929122 1.491341 0.379530 0.070(15) Uiso 1 1 calc R . . . .
C03M C 0.6285(6) 0.7592(4) 0.21581(11) 0.0597(11) Uani 1 1 d . . . . .
H03T H 0.712689 0.827066 0.215834 0.082(17) Uiso 1 1 calc R . . . .
C03N C 0.0338(5) 0.8435(3) 0.05192(10) 0.0474(8) Uani 1 1 d . . . . .
H03U H -0.060305 0.795398 0.038116 0.065(14) Uiso 1 1 calc R . . . .
H03V H 0.057855 0.917760 0.043126 0.059(13) Uiso 1 1 calc R . . . .
C03O C 0.6598(5) 0.6657(3) 0.20346(11) 0.0542(10) Uani 1 1 d . . . . .
H03W H 0.767266 0.668925 0.196263 0.076(16) Uiso 1 1 calc R . . . .
C03P C 1.0259(7) 1.3465(5) 0.29934(13) 0.0709(14) Uani 1 1 d . . . . .
H03J H 0.953486 1.366627 0.282489 0.14(3) Uiso 1 1 calc R . . . .
H03K H 1.079755 1.296107 0.289153 0.17(4) Uiso 1 1 calc R . . . .
H03L H 1.110843 1.412309 0.308053 0.14(3) Uiso 1 1 calc R . . . .
C03Q C 0.1283(6) 0.8812(4) 0.19666(13) 0.0634(12) Uani 1 1 d . . . . .
H03X H 0.203619 0.948187 0.188556 0.12(3) Uiso 1 1 calc R . . . .
H03Y H 0.191449 0.830252 0.202484 0.15(3) Uiso 1 1 calc R . . . .
H H 0.074992 0.898734 0.216469 0.066(14) Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C01J 1.350(4) . ?
O001 C038 1.425(5) . ?
O002 C031 1.419(4) . ?
O002 C03L 1.423(5) . ?
O003 C027 1.348(4) . ?
O003 C03N 1.413(5) . ?
O004 C039 1.413(5) . ?
O004 C03K 1.414(4) . ?
N005 C00Y 1.284(4) . ?
N005 C023 1.458(4) . ?
N006 H006 0.8800 . ?
N006 C00Q 1.381(4) . ?
N006 C014 1.379(4) . ?
N007 H007 0.8800 . ?
N007 C00N 1.383(4) . ?
N007 C00R 1.379(4) . ?
O008 C02Q 1.210(4) . ?
N009 C01K 1.287(4) . ?
N009 C01Q 1.474(4) . ?
N00A C01A 1.297(4) . ?
N00A C01Q 1.464(4) . ?
O00B C03E 1.200(4) . ?
N00C C00P 1.292(4) . ?
N00C C023 1.465(4) . ?
N00D C012 1.335(4) . ?
N00D C02P 1.327(5) . ?
N00E C00U 1.333(4) . ?
N00E C02W 1.333(5) . ?
O00F C03J 1.419(5) . ?
O00F C03P 1.395(6) . ?
O00G C03H 1.405(5) . ?
O00G C03Q 1.395(6) . ?
N00H C00X 1.335(4) . ?
N00H C02Y 1.327(5) . ?
N00I C00T 1.342(4) . ?
N00I C02V 1.324(5) . ?
N00J C01O 1.345(4) . ?
N00J C01Z 1.321(4) . ?
N00K C018 1.353(4) . ?
N00K C01P 1.312(4) . ?
O00L C037 1.213(5) . ?
O00M C03C 1.207(5) . ?
C00N C017 1.356(4) . ?
C00N C01Q 1.508(5) . ?
C00O C013 1.424(4) . ?
C00O C01S 1.416(5) . ?
C00O C01T 1.420(5) . ?
C00P C00Y 1.477(5) . ?
C00P C010 1.450(4) . ?
C00Q C01E 1.361(4) . ?
C00Q C023 1.500(5) . ?
C00R C015 1.399(5) . ?
C00R C01L 1.414(4) . ?
C00S C015 1.486(5) . ?
C00S C01H 1.391(5) . ?
C00S C029 1.380(5) . ?
C00T C00X 1.473(5) . ?
C00T C025 1.389(5) . ?
C00U C012 1.487(5) . ?
C00U C02G 1.386(5) . ?
C00V C01B 1.380(5) . ?
C00V C01D 1.474(5) . ?
C00V C01I 1.393(5) . ?
C00W C016 1.414(5) . ?
C00W C029 1.397(5) . ?
C00W C02D 1.434(5) . ?
C00X C01Y 1.411(4) . ?
C00Y C01U 1.440(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.385(5) . ?
C00Z C01V 1.377(5) . ?
C010 C018 1.483(4) . ?
C010 C01N 1.359(5) . ?
C011 C013 1.413(5) . ?
C011 C01I 1.394(5) . ?
C011 C030 1.431(5) . ?
C012 C01X 1.397(4) . ?
C013 C019 1.406(5) . ?
C014 C01C 1.415(4) . ?
C014 C01D 1.406(5) . ?
C015 C02R 1.365(5) . ?
C016 C01G 1.418(5) . ?
C016 C01M 1.420(5) . ?
C017 C01L 1.418(5) . ?
C017 C022 1.496(5) . ?
C019 C01B 1.388(4) . ?
C019 C021 1.433(5) . ?
C01A C01K 1.486(4) . ?
C01A C01R 1.453(4) . ?
C01B H01B 0.9500 . ?
C01C C01E 1.423(5) . ?
C01C C02E 1.396(5) . ?
C01D C02K 1.383(5) . ?
C01E C01W 1.494(5) . ?
C01F H01F 0.9500 . ?
C01F C01K 1.423(5) . ?
C01F C02T 1.343(5) . ?
C01G C02X 1.394(6) . ?
C01G C034 1.419(5) . ?
C01H H01H 0.9500 . ?
C01H C01M 1.392(5) . ?
C01I H01I 0.9500 . ?
C01J C01P 1.400(5) . ?
C01J C01V 1.382(5) . ?
C01L C020 1.397(5) . ?
C01M C02J 1.416(5) . ?
C01N H01N 0.9500 . ?
C01N C02F 1.434(5) . ?
C01O C01R 1.479(5) . ?
C01O C024 1.376(5) . ?
C01P H01P 0.9500 . ?
C01Q C02C 1.541(5) . ?
C01R C02I 1.357(5) . ?
C01S C02M 1.439(6) . ?
C01S C02N 1.388(5) . ?
C01T C02L 1.415(5) . ?
C01T C02S 1.397(5) . ?
C01U H01U 0.9500 . ?
C01U C02F 1.342(5) . ?
C01V H01V 0.9500 . ?
C01W H01A 0.9900 . ?
C01W H01C 0.9900 . ?
C01W C02H 1.516(5) . ?
C01X C028 1.389(5) . ?
C01X C02Q 1.472(5) . ?
C01Y C02Z 1.386(5) . ?
C01Y C03E 1.474(5) . ?
C01Z H01Z 0.9500 . ?
C01Z C027 1.391(5) . ?
C020 H020 0.9500 . ?
C020 C02O 1.371(6) . ?
C021 H021 0.9500 . ?
C021 C02L 1.352(5) . ?
C022 H02G 0.9900 . ?
C022 H02H 0.9900 . ?
C022 C02B 1.517(5) . ?
C023 C026 1.544(5) . ?
C024 H024 0.9500 . ?
C024 C02A 1.383(5) . ?
C025 C03C 1.479(5) . ?
C025 C03I 1.384(5) . ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
C026 C02H 1.529(5) . ?
C027 C02A 1.380(5) . ?
C028 H028 0.9500 . ?
C028 C033 1.376(5) . ?
C029 H029 0.9500 . ?
C02A H02I 0.9500 . ?
C02B H02J 0.9900 . ?
C02B H02O 0.9900 . ?
C02B C02C 1.523(4) . ?
C02C H02P 0.9900 . ?
C02C H02Q 0.9900 . ?
C02D H02R 0.9500 . ?
C02D C02U 1.350(5) . ?
C02E H02E 0.9500 . ?
C02E C03F 1.375(6) . ?
C02F H02F 0.9500 . ?
C02G C037 1.481(5) . ?
C02G C03A 1.384(5) . ?
C02H H02C 0.9900 . ?
C02H H02D 0.9900 . ?
C02I H02T 0.9500 . ?
C02I C02T 1.441(5) . ?
C02J H02U 0.9500 . ?
C02J C036 1.348(5) . ?
C02K H02K 0.9500 . ?
C02K C03F 1.404(5) . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C030 1.346(5) . ?
C02N H02N 0.9500 . ?
C02N C035 1.379(6) . ?
C02O H02V 0.9500 . ?
C02O C02R 1.399(5) . ?
C02P H02Z 0.9500 . ?
C02P C033 1.387(5) . ?
C02Q C037 1.510(6) . ?
C02R H02W 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C035 1.364(6) . ?
C02T H02X 0.9500 . ?
C02U H02Y 0.9500 . ?
C02U C034 1.421(6) . ?
C02V H1 0.9500 . ?
C02V C03B 1.393(6) . ?
C02W H02 0.9500 . ?
C02W C03G 1.392(6) . ?
C02X C036 1.434(6) . ?
C02X C03O 1.382(5) . ?
C02Y H2 0.9500 . ?
C02Y C032 1.383(5) . ?
C02Z H3 0.9500 . ?
C02Z C032 1.360(6) . ?
C030 H030 0.9500 . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
C031 C038 1.478(6) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C034 C03D 1.396(5) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C038 H03C 0.9900 . ?
C038 H03D 0.9900 . ?
C039 H03M 0.9900 . ?
C039 H03N 0.9900 . ?
C039 C03H 1.493(6) . ?
C03A H03Z 0.9500 . ?
C03A C03G 1.367(6) . ?
C03B H4 0.9500 . ?
C03B C03I 1.360(6) . ?
C03C C03E 1.521(6) . ?
C03D H03O 0.9500 . ?
C03D C03M 1.373(7) . ?
C03F H03F 0.9500 . ?
C03G H03 0.9500 . ?
C03H H03P 0.9900 . ?
C03H H03Q 0.9900 . ?
C03I H5 0.9500 . ?
C03J H03E 0.9900 . ?
C03J H03G 0.9900 . ?
C03J C03L 1.513(6) . ?
C03K H03R 0.9900 . ?
C03K H03S 0.9900 . ?
C03K C03N 1.485(6) . ?
C03L H03H 0.9900 . ?
C03L H03I 0.9900 . ?
C03M H03T 0.9500 . ?
C03M C03O 1.383(7) . ?
C03N H03U 0.9900 . ?
C03N H03V 0.9900 . ?
C03O H03W 0.9500 . ?
C03P H03J 0.9800 . ?
C03P H03K 0.9800 . ?
C03P H03L 0.9800 . ?
C03Q H03X 0.9800 . ?
C03Q H03Y 0.9800 . ?
C03Q H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01J O001 C038 119.1(3) . . ?
C031 O002 C03L 112.8(3) . . ?
C027 O003 C03N 119.6(3) . . ?
C039 O004 C03K 113.4(3) . . ?
C00Y N005 C023 104.6(3) . . ?
C00Q N006 H006 125.9 . . ?
C014 N006 H006 125.9 . . ?
C014 N006 C00Q 108.2(3) . . ?
C00N N007 H007 126.1 . . ?
C00R N007 H007 126.1 . . ?
C00R N007 C00N 107.8(3) . . ?
C01K N009 C01Q 104.3(3) . . ?
C01A N00A C01Q 104.4(3) . . ?
C00P N00C C023 104.6(3) . . ?
C02P N00D C012 117.1(3) . . ?
C00U N00E C02W 117.3(3) . . ?
C03P O00F C03J 112.9(4) . . ?
C03Q O00G C03H 113.0(3) . . ?
C02Y N00H C00X 117.6(3) . . ?
C02V N00I C00T 116.9(3) . . ?
C01Z N00J C01O 118.0(3) . . ?
C01P N00K C018 118.2(3) . . ?
N007 C00N C01Q 123.9(3) . . ?
C017 C00N N007 110.9(3) . . ?
C017 C00N C01Q 125.3(3) . . ?
C01S C00O C013 120.0(3) . . ?
C01S C00O C01T 119.6(3) . . ?
C01T C00O C013 120.4(3) . . ?
N00C C00P C00Y 110.3(3) . . ?
N00C C00P C010 130.1(3) . . ?
C010 C00P C00Y 119.6(3) . . ?
N006 C00Q C023 124.1(3) . . ?
C01E C00Q N006 110.3(3) . . ?
C01E C00Q C023 125.6(3) . . ?
N007 C00R C015 130.7(3) . . ?
N007 C00R C01L 107.2(3) . . ?
C015 C00R C01L 122.0(3) . . ?
C01H C00S C015 121.8(3) . . ?
C029 C00S C015 119.2(3) . . ?
C029 C00S C01H 119.0(3) . . ?
N00I C00T C00X 116.9(3) . . ?
N00I C00T C025 122.3(3) . . ?
C025 C00T C00X 120.7(3) . . ?
N00E C00U C012 116.8(3) . . ?
N00E C00U C02G 122.6(3) . . ?
C02G C00U C012 120.6(3) . . ?
C01B C00V C01D 119.5(3) . . ?
C01B C00V C01I 119.0(3) . . ?
C01I C00V C01D 121.5(3) . . ?
C016 C00W C02D 118.7(3) . . ?
C029 C00W C016 119.2(3) . . ?
C029 C00W C02D 122.1(3) . . ?
N00H C00X C00T 117.0(3) . . ?
N00H C00X C01Y 121.8(3) . . ?
C01Y C00X C00T 121.2(3) . . ?
N005 C00Y C00P 111.1(3) . . ?
N005 C00Y C01U 128.2(3) . . ?
C01U C00Y C00P 120.7(3) . . ?
C018 C00Z H00Z 119.8 . . ?
C01V C00Z H00Z 119.8 . . ?
C01V C00Z C018 120.4(3) . . ?
C00P C010 C018 123.4(3) . . ?
C01N C010 C00P 115.4(3) . . ?
C01N C010 C018 121.0(3) . . ?
C013 C011 C030 118.4(3) . . ?
C01I C011 C013 119.1(3) . . ?
C01I C011 C030 122.5(3) . . ?
N00D C012 C00U 116.4(3) . . ?
N00D C012 C01X 122.7(3) . . ?
C01X C012 C00U 120.8(3) . . ?
C011 C013 C00O 120.6(3) . . ?
C019 C013 C00O 119.6(3) . . ?
C019 C013 C011 119.8(3) . . ?
N006 C014 C01C 107.5(3) . . ?
N006 C014 C01D 130.3(3) . . ?
C01D C014 C01C 122.2(3) . . ?
C00R C015 C00S 121.3(3) . . ?
C02R C015 C00R 116.9(3) . . ?
C02R C015 C00S 121.7(3) . . ?
C00W C016 C01G 120.5(3) . . ?
C00W C016 C01M 119.4(3) . . ?
C01G C016 C01M 120.1(3) . . ?
C00N C017 C01L 106.4(3) . . ?
C00N C017 C022 123.5(3) . . ?
C01L C017 C022 130.0(3) . . ?
N00K C018 C00Z 121.1(3) . . ?
N00K C018 C010 115.5(3) . . ?
C00Z C018 C010 123.4(3) . . ?
C013 C019 C021 118.8(3) . . ?
C01B C019 C013 118.9(3) . . ?
C01B C019 C021 122.2(3) . . ?
N00A C01A C01K 110.5(3) . . ?
N00A C01A C01R 130.3(3) . . ?
C01R C01A C01K 119.2(3) . . ?
C00V C01B C019 122.0(3) . . ?
C00V C01B H01B 119.0 . . ?
C019 C01B H01B 119.0 . . ?
C014 C01C C01E 107.2(3) . . ?
C02E C01C C014 119.6(3) . . ?
C02E C01C C01E 133.2(3) . . ?
C014 C01D C00V 122.2(3) . . ?
C02K C01D C00V 121.3(3) . . ?
C02K C01D C014 116.4(3) . . ?
C00Q C01E C01C 106.8(3) . . ?
C00Q C01E C01W 123.1(3) . . ?
C01C C01E C01W 130.0(3) . . ?
C01K C01F H01F 121.4 . . ?
C02T C01F H01F 121.4 . . ?
C02T C01F C01K 117.1(3) . . ?
C016 C01G C034 119.2(4) . . ?
C02X C01G C016 120.5(4) . . ?
C02X C01G C034 120.2(3) . . ?
C00S C01H H01H 119.2 . . ?
C00S C01H C01M 121.7(3) . . ?
C01M C01H H01H 119.2 . . ?
C00V C01I C011 121.0(3) . . ?
C00V C01I H01I 119.5 . . ?
C011 C01I H01I 119.5 . . ?
O001 C01J C01P 115.0(3) . . ?
O001 C01J C01V 127.3(3) . . ?
C01V C01J C01P 117.7(3) . . ?
N009 C01K C01A 111.1(3) . . ?
N009 C01K C01F 128.0(3) . . ?
C01F C01K C01A 121.0(3) . . ?
C00R C01L C017 107.8(3) . . ?
C020 C01L C00R 119.3(3) . . ?
C020 C01L C017 133.0(3) . . ?
C01H C01M C016 118.8(3) . . ?
C01H C01M C02J 123.0(3) . . ?
C02J C01M C016 118.1(3) . . ?
C010 C01N H01N 117.7 . . ?
C010 C01N C02F 124.5(3) . . ?
C02F C01N H01N 117.7 . . ?
N00J C01O C01R 115.6(3) . . ?
N00J C01O C024 121.0(3) . . ?
C024 C01O C01R 123.4(3) . . ?
N00K C01P C01J 124.1(3) . . ?
N00K C01P H01P 117.9 . . ?
C01J C01P H01P 117.9 . . ?
N009 C01Q C00N 112.0(3) . . ?
N009 C01Q C02C 106.8(3) . . ?
N00A C01Q N009 109.7(3) . . ?
N00A C01Q C00N 110.8(3) . . ?
N00A C01Q C02C 109.9(3) . . ?
C00N C01Q C02C 107.5(3) . . ?
C01A C01R C01O 123.3(3) . . ?
C02I C01R C01A 115.6(3) . . ?
C02I C01R C01O 121.0(3) . . ?
C00O C01S C02M 117.5(3) . . ?
C02N C01S C00O 119.2(4) . . ?
C02N C01S C02M 123.2(4) . . ?
C02L C01T C00O 118.5(3) . . ?
C02S C01T C00O 118.6(4) . . ?
C02S C01T C02L 122.9(4) . . ?
C00Y C01U H01U 121.7 . . ?
C02F C01U C00Y 116.7(3) . . ?
C02F C01U H01U 121.7 . . ?
C00Z C01V C01J 118.4(3) . . ?
C00Z C01V H01V 120.8 . . ?
C01J C01V H01V 120.8 . . ?
C01E C01W H01A 109.5 . . ?
C01E C01W H01C 109.5 . . ?
C01E C01W C02H 110.8(3) . . ?
H01A C01W H01C 108.1 . . ?
C02H C01W H01A 109.5 . . ?
C02H C01W H01C 109.5 . . ?
C012 C01X C02Q 120.4(3) . . ?
C028 C01X C012 118.6(3) . . ?
C028 C01X C02Q 121.0(3) . . ?
C00X C01Y C03E 120.0(3) . . ?
C02Z C01Y C00X 118.4(3) . . ?
C02Z C01Y C03E 121.6(3) . . ?
N00J C01Z H01Z 117.8 . . ?
N00J C01Z C027 124.3(3) . . ?
C027 C01Z H01Z 117.8 . . ?
C01L C020 H020 120.9 . . ?
C02O C020 C01L 118.3(3) . . ?
C02O C020 H020 120.9 . . ?
C019 C021 H021 119.4 . . ?
C02L C021 C019 121.3(4) . . ?
C02L C021 H021 119.4 . . ?
C017 C022 H02G 109.6 . . ?
C017 C022 H02H 109.6 . . ?
C017 C022 C02B 110.5(3) . . ?
H02G C022 H02H 108.1 . . ?
C02B C022 H02G 109.6 . . ?
C02B C022 H02H 109.6 . . ?
N005 C023 N00C 109.4(3) . . ?
N005 C023 C00Q 112.3(3) . . ?
N005 C023 C026 106.8(3) . . ?
N00C C023 C00Q 110.9(3) . . ?
N00C C023 C026 109.8(3) . . ?
C00Q C023 C026 107.6(3) . . ?
C01O C024 H024 119.5 . . ?
C01O C024 C02A 121.1(3) . . ?
C02A C024 H024 119.5 . . ?
C00T C025 C03C 120.6(3) . . ?
C03I C025 C00T 119.3(3) . . ?
C03I C025 C03C 120.1(3) . . ?
C023 C026 H02A 109.5 . . ?
C023 C026 H02B 109.5 . . ?
H02A C026 H02B 108.0 . . ?
C02H C026 C023 110.9(3) . . ?
C02H C026 H02A 109.5 . . ?
C02H C026 H02B 109.5 . . ?
O003 C027 C01Z 114.9(3) . . ?
O003 C027 C02A 127.3(3) . . ?
C02A C027 C01Z 117.7(3) . . ?
C01X C028 H028 120.4 . . ?
C033 C028 C01X 119.1(3) . . ?
C033 C028 H028 120.4 . . ?
C00S C029 C00W 121.5(3) . . ?
C00S C029 H029 119.2 . . ?
C00W C029 H029 119.2 . . ?
C024 C02A H02I 121.1 . . ?
C027 C02A C024 117.8(3) . . ?
C027 C02A H02I 121.1 . . ?
C022 C02B H02J 109.2 . . ?
C022 C02B H02O 109.2 . . ?
C022 C02B C02C 111.9(3) . . ?
H02J C02B H02O 107.9 . . ?
C02C C02B H02J 109.2 . . ?
C02C C02B H02O 109.2 . . ?
C01Q C02C H02P 109.3 . . ?
C01Q C02C H02Q 109.3 . . ?
C02B C02C C01Q 111.4(3) . . ?
C02B C02C H02P 109.3 . . ?
C02B C02C H02Q 109.3 . . ?
H02P C02C H02Q 108.0 . . ?
C00W C02D H02R 119.7 . . ?
C02U C02D C00W 120.6(4) . . ?
C02U C02D H02R 119.7 . . ?
C01C C02E H02E 120.7 . . ?
C03F C02E C01C 118.5(3) . . ?
C03F C02E H02E 120.7 . . ?
C01N C02F H02F 118.6 . . ?
C01U C02F C01N 122.8(3) . . ?
C01U C02F H02F 118.6 . . ?
C00U C02G C037 120.5(3) . . ?
C03A C02G C00U 119.1(3) . . ?
C03A C02G C037 120.5(3) . . ?
C01W C02H C026 111.9(3) . . ?
C01W C02H H02C 109.2 . . ?
C01W C02H H02D 109.2 . . ?
C026 C02H H02C 109.2 . . ?
C026 C02H H02D 109.2 . . ?
H02C C02H H02D 107.9 . . ?
C01R C02I H02T 117.8 . . ?
C01R C02I C02T 124.4(3) . . ?
C02T C02I H02T 117.8 . . ?
C01M C02J H02U 119.5 . . ?
C036 C02J C01M 121.0(4) . . ?
C036 C02J H02U 119.5 . . ?
C01D C02K H02K 119.0 . . ?
C01D C02K C03F 122.0(4) . . ?
C03F C02K H02K 119.0 . . ?
C01T C02L H02L 119.3 . . ?
C021 C02L C01T 121.5(4) . . ?
C021 C02L H02L 119.3 . . ?
C01S C02M H02M 118.8 . . ?
C030 C02M C01S 122.4(4) . . ?
C030 C02M H02M 118.8 . . ?
C01S C02N H02N 119.8 . . ?
C035 C02N C01S 120.3(4) . . ?
C035 C02N H02N 119.8 . . ?
C020 C02O H02V 119.2 . . ?
C020 C02O C02R 121.6(4) . . ?
C02R C02O H02V 119.2 . . ?
N00D C02P H02Z 117.6 . . ?
N00D C02P C033 124.8(3) . . ?
C033 C02P H02Z 117.6 . . ?
O008 C02Q C01X 122.6(4) . . ?
O008 C02Q C037 119.4(3) . . ?
C01X C02Q C037 118.0(3) . . ?
C015 C02R C02O 121.9(4) . . ?
C015 C02R H02W 119.0 . . ?
C02O C02R H02W 119.0 . . ?
C01T C02S H02S 119.6 . . ?
C035 C02S C01T 120.8(4) . . ?
C035 C02S H02S 119.6 . . ?
C01F C02T C02I 122.5(3) . . ?
C01F C02T H02X 118.7 . . ?
C02I C02T H02X 118.7 . . ?
C02D C02U H02Y 119.1 . . ?
C02D C02U C034 121.8(4) . . ?
C034 C02U H02Y 119.1 . . ?
N00I C02V H1 117.8 . . ?
N00I C02V C03B 124.4(4) . . ?
C03B C02V H1 117.8 . . ?
N00E C02W H02 118.1 . . ?
N00E C02W C03G 123.9(3) . . ?
C03G C02W H02 118.1 . . ?
C01G C02X C036 117.6(3) . . ?
C03O C02X C01G 119.8(4) . . ?
C03O C02X C036 122.6(4) . . ?
N00H C02Y H2 117.7 . . ?
N00H C02Y C032 124.6(3) . . ?
C032 C02Y H2 117.7 . . ?
C01Y C02Z H3 120.2 . . ?
C032 C02Z C01Y 119.6(3) . . ?
C032 C02Z H3 120.2 . . ?
C011 C030 H030 119.6 . . ?
C02M C030 C011 120.9(4) . . ?
C02M C030 H030 119.6 . . ?
O002 C031 H03A 109.6 . . ?
O002 C031 H03B 109.6 . . ?
O002 C031 C038 110.3(3) . . ?
H03A C031 H03B 108.1 . . ?
C038 C031 H03A 109.6 . . ?
C038 C031 H03B 109.6 . . ?
C02Y C032 H032 121.0 . . ?
C02Z C032 C02Y 117.9(4) . . ?
C02Z C032 H032 121.0 . . ?
C028 C033 C02P 117.6(3) . . ?
C028 C033 H033 121.2 . . ?
C02P C033 H033 121.2 . . ?
C01G C034 C02U 119.0(3) . . ?
C03D C034 C01G 118.2(4) . . ?
C03D C034 C02U 122.9(4) . . ?
C02N C035 H035 119.3 . . ?
C02S C035 C02N 121.4(3) . . ?
C02S C035 H035 119.3 . . ?
C02J C036 C02X 122.2(4) . . ?
C02J C036 H036 118.9 . . ?
C02X C036 H036 118.9 . . ?
O00L C037 C02G 122.2(4) . . ?
O00L C037 C02Q 120.0(4) . . ?
C02G C037 C02Q 117.8(3) . . ?
O001 C038 C031 113.8(3) . . ?
O001 C038 H03C 108.8 . . ?
O001 C038 H03D 108.8 . . ?
C031 C038 H03C 108.8 . . ?
C031 C038 H03D 108.8 . . ?
H03C C038 H03D 107.7 . . ?
O004 C039 H03M 108.5 . . ?
O004 C039 H03N 108.5 . . ?
O004 C039 C03H 115.0(3) . . ?
H03M C039 H03N 107.5 . . ?
C03H C039 H03M 108.5 . . ?
C03H C039 H03N 108.5 . . ?
C02G C03A H03Z 120.5 . . ?
C03G C03A C02G 119.0(4) . . ?
C03G C03A H03Z 120.5 . . ?
C02V C03B H4 120.9 . . ?
C03I C03B C02V 118.2(4) . . ?
C03I C03B H4 120.9 . . ?
O00M C03C C025 122.7(4) . . ?
O00M C03C C03E 119.8(4) . . ?
C025 C03C C03E 117.5(3) . . ?
C034 C03D H03O 119.5 . . ?
C03M C03D C034 120.9(4) . . ?
C03M C03D H03O 119.5 . . ?
O00B C03E C01Y 122.6(4) . . ?
O00B C03E C03C 119.7(4) . . ?
C01Y C03E C03C 117.7(3) . . ?
C02E C03F C02K 121.4(3) . . ?
C02E C03F H03F 119.3 . . ?
C02K C03F H03F 119.3 . . ?
C02W C03G H03 121.0 . . ?
C03A C03G C02W 118.0(4) . . ?
C03A C03G H03 121.0 . . ?
O00G C03H C039 114.0(3) . . ?
O00G C03H H03P 108.8 . . ?
O00G C03H H03Q 108.8 . . ?
C039 C03H H03P 108.8 . . ?
C039 C03H H03Q 108.8 . . ?
H03P C03H H03Q 107.7 . . ?
C025 C03I H5 120.6 . . ?
C03B C03I C025 118.8(4) . . ?
C03B C03I H5 120.6 . . ?
O00F C03J H03E 109.0 . . ?
O00F C03J H03G 109.0 . . ?
O00F C03J C03L 113.1(3) . . ?
H03E C03J H03G 107.8 . . ?
C03L C03J H03E 109.0 . . ?
C03L C03J H03G 109.0 . . ?
O004 C03K H03R 109.6 . . ?
O004 C03K H03S 109.6 . . ?
O004 C03K C03N 110.1(3) . . ?
H03R C03K H03S 108.1 . . ?
C03N C03K H03R 109.6 . . ?
C03N C03K H03S 109.6 . . ?
O002 C03L C03J 114.9(3) . . ?
O002 C03L H03H 108.6 . . ?
O002 C03L H03I 108.6 . . ?
C03J C03L H03H 108.6 . . ?
C03J C03L H03I 108.6 . . ?
H03H C03L H03I 107.5 . . ?
C03D C03M H03T 119.7 . . ?
C03D C03M C03O 120.5(4) . . ?
C03O C03M H03T 119.7 . . ?
O003 C03N C03K 114.1(3) . . ?
O003 C03N H03U 108.7 . . ?
O003 C03N H03V 108.7 . . ?
C03K C03N H03U 108.7 . . ?
C03K C03N H03V 108.7 . . ?
H03U C03N H03V 107.6 . . ?
C02X C03O C03M 120.3(4) . . ?
C02X C03O H03W 119.8 . . ?
C03M C03O H03W 119.8 . . ?
O00F C03P H03J 109.5 . . ?
O00F C03P H03K 109.5 . . ?
O00F C03P H03L 109.5 . . ?
H03J C03P H03K 109.5 . . ?
H03J C03P H03L 109.5 . . ?
H03K C03P H03L 109.5 . . ?
O00G C03Q H03X 109.5 . . ?
O00G C03Q H03Y 109.5 . . ?
O00G C03Q H 109.5 . . ?
H03X C03Q H03Y 109.5 . . ?
H03X C03Q H 109.5 . . ?
H03Y C03Q H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C01J C01P N00K 178.0(3) . . . . ?
O001 C01J C01V C00Z -178.7(3) . . . . ?
O002 C031 C038 O001 -61.3(4) . . . . ?
O003 C027 C02A C024 178.0(3) . . . . ?
O004 C039 C03H O00G 54.9(5) . . . . ?
O004 C03K C03N O003 60.7(4) . . . . ?
N005 C00Y C01U C02F 179.5(4) . . . . ?
N005 C023 C026 C02H -71.6(3) . . . . ?
N006 C00Q C01E C01C -0.2(4) . . . . ?
N006 C00Q C01E C01W -176.8(3) . . . . ?
N006 C00Q C023 N005 -83.6(4) . . . . ?
N006 C00Q C023 N00C 39.1(4) . . . . ?
N006 C00Q C023 C026 159.1(3) . . . . ?
N006 C014 C01C C01E -0.1(4) . . . . ?
N006 C014 C01C C02E 178.8(3) . . . . ?
N006 C014 C01D C00V -1.5(6) . . . . ?
N006 C014 C01D C02K -177.3(4) . . . . ?
N007 C00N C017 C01L 0.7(4) . . . . ?
N007 C00N C017 C022 176.7(3) . . . . ?
N007 C00N C01Q N009 83.5(4) . . . . ?
N007 C00N C01Q N00A -39.3(4) . . . . ?
N007 C00N C01Q C02C -159.4(3) . . . . ?
N007 C00R C015 C00S -0.2(6) . . . . ?
N007 C00R C015 C02R 176.6(3) . . . . ?
N007 C00R C01L C017 0.0(4) . . . . ?
N007 C00R C01L C020 -179.1(3) . . . . ?
O008 C02Q C037 O00L 16.9(6) . . . . ?
O008 C02Q C037 C02G -163.2(4) . . . . ?
N009 C01Q C02C C02B 71.7(4) . . . . ?
N00A C01A C01K N009 -1.4(4) . . . . ?
N00A C01A C01K C01F 176.7(3) . . . . ?
N00A C01A C01R C01O 5.4(6) . . . . ?
N00A C01A C01R C02I -178.0(4) . . . . ?
N00A C01Q C02C C02B -169.3(3) . . . . ?
N00C C00P C00Y N005 1.9(4) . . . . ?
N00C C00P C00Y C01U -177.1(3) . . . . ?
N00C C00P C010 C018 -5.0(6) . . . . ?
N00C C00P C010 C01N 178.0(4) . . . . ?
N00C C023 C026 C02H 169.9(3) . . . . ?
N00D C012 C01X C028 -0.8(5) . . . . ?
N00D C012 C01X C02Q 178.1(3) . . . . ?
N00D C02P C033 C028 -0.5(6) . . . . ?
N00E C00U C012 N00D 5.6(4) . . . . ?
N00E C00U C012 C01X -171.8(3) . . . . ?
N00E C00U C02G C037 -178.9(3) . . . . ?
N00E C00U C02G C03A 2.4(6) . . . . ?
N00E C02W C03G C03A 2.3(6) . . . . ?
O00F C03J C03L O002 -58.7(5) . . . . ?
N00H C00X C01Y C02Z 1.2(5) . . . . ?
N00H C00X C01Y C03E -178.8(3) . . . . ?
N00H C02Y C032 C02Z -0.2(6) . . . . ?
N00I C00T C00X N00H -5.8(5) . . . . ?
N00I C00T C00X C01Y 172.8(3) . . . . ?
N00I C00T C025 C03C 178.1(3) . . . . ?
N00I C00T C025 C03I -1.6(6) . . . . ?
N00I C02V C03B C03I -3.0(7) . . . . ?
N00J C01O C01R C01A 160.7(3) . . . . ?
N00J C01O C01R C02I -15.6(5) . . . . ?
N00J C01O C024 C02A 1.4(5) . . . . ?
N00J C01Z C027 O003 -178.0(3) . . . . ?
N00J C01Z C027 C02A 1.7(6) . . . . ?
O00M C03C C03E O00B -14.4(6) . . . . ?
O00M C03C C03E C01Y 165.0(4) . . . . ?
C00N N007 C00R C015 -177.9(3) . . . . ?
C00N N007 C00R C01L 0.4(3) . . . . ?
C00N C017 C01L C00R -0.4(4) . . . . ?
C00N C017 C01L C020 178.5(4) . . . . ?
C00N C017 C022 C02B 13.9(5) . . . . ?
C00N C01Q C02C C02B -48.6(4) . . . . ?
C00O C013 C019 C01B -175.8(3) . . . . ?
C00O C013 C019 C021 2.0(5) . . . . ?
C00O C01S C02M C030 -2.3(6) . . . . ?
C00O C01S C02N C035 -1.5(6) . . . . ?
C00O C01T C02L C021 2.2(6) . . . . ?
C00O C01T C02S C035 -0.9(6) . . . . ?
C00P N00C C023 N005 -0.2(4) . . . . ?
C00P N00C C023 C00Q -124.6(3) . . . . ?
C00P N00C C023 C026 116.7(3) . . . . ?
C00P C00Y C01U C02F -1.8(5) . . . . ?
C00P C010 C018 N00K -160.6(3) . . . . ?
C00P C010 C018 C00Z 18.0(5) . . . . ?
C00P C010 C01N C02F 1.2(5) . . . . ?
C00Q N006 C014 C01C 0.0(4) . . . . ?
C00Q N006 C014 C01D 177.8(4) . . . . ?
C00Q C01E C01W C02H -13.8(5) . . . . ?
C00Q C023 C026 C02H 49.1(4) . . . . ?
C00R N007 C00N C017 -0.7(4) . . . . ?
C00R N007 C00N C01Q 178.4(3) . . . . ?
C00R C015 C02R C02O 2.4(5) . . . . ?
C00R C01L C020 C02O 1.8(5) . . . . ?
C00S C015 C02R C02O 179.1(4) . . . . ?
C00S C01H C01M C016 -1.7(5) . . . . ?
C00S C01H C01M C02J -178.7(3) . . . . ?
C00T N00I C02V C03B -0.6(6) . . . . ?
C00T C00X C01Y C02Z -177.4(3) . . . . ?
C00T C00X C01Y C03E 2.6(5) . . . . ?
C00T C025 C03C O00M -167.9(4) . . . . ?
C00T C025 C03C C03E 14.8(6) . . . . ?
C00T C025 C03I C03B -2.0(6) . . . . ?
C00U N00E C02W C03G 1.5(6) . . . . ?
C00U C012 C01X C028 176.4(3) . . . . ?
C00U C012 C01X C02Q -4.7(5) . . . . ?
C00U C02G C037 O00L 166.9(4) . . . . ?
C00U C02G C037 C02Q -13.1(6) . . . . ?
C00U C02G C03A C03G 1.5(6) . . . . ?
C00V C01D C02K C03F -177.1(4) . . . . ?
C00W C016 C01G C02X -177.2(3) . . . . ?
C00W C016 C01G C034 0.4(5) . . . . ?
C00W C016 C01M C01H 6.1(5) . . . . ?
C00W C016 C01M C02J -176.8(3) . . . . ?
C00W C02D C02U C034 1.4(6) . . . . ?
C00X N00H C02Y C032 1.0(5) . . . . ?
C00X C00T C025 C03C -3.1(5) . . . . ?
C00X C00T C025 C03I 177.2(3) . . . . ?
C00X C01Y C02Z C032 -0.4(5) . . . . ?
C00X C01Y C03E O00B -171.4(4) . . . . ?
C00X C01Y C03E C03C 9.2(5) . . . . ?
C00Y N005 C023 N00C 1.4(4) . . . . ?
C00Y N005 C023 C00Q 124.9(3) . . . . ?
C00Y N005 C023 C026 -117.4(3) . . . . ?
C00Y C00P C010 C018 172.9(3) . . . . ?
C00Y C00P C010 C01N -4.1(5) . . . . ?
C00Y C01U C02F C01N -1.3(6) . . . . ?
C010 C00P C00Y N005 -176.5(3) . . . . ?
C010 C00P C00Y C01U 4.6(5) . . . . ?
C010 C01N C02F C01U 1.6(6) . . . . ?
C011 C013 C019 C01B 3.5(5) . . . . ?
C011 C013 C019 C021 -178.7(3) . . . . ?
C012 N00D C02P C033 -0.2(5) . . . . ?
C012 C00U C02G C037 1.8(5) . . . . ?
C012 C00U C02G C03A -176.9(3) . . . . ?
C012 C01X C028 C033 0.1(5) . . . . ?
C012 C01X C02Q O008 171.8(4) . . . . ?
C012 C01X C02Q C037 -6.8(5) . . . . ?
C013 C00O C01S C02M 3.6(5) . . . . ?
C013 C00O C01S C02N -175.9(3) . . . . ?
C013 C00O C01T C02L -1.7(5) . . . . ?
C013 C00O C01T C02S 177.1(3) . . . . ?
C013 C011 C01I C00V 1.0(5) . . . . ?
C013 C011 C030 C02M 4.6(5) . . . . ?
C013 C019 C01B C00V -0.6(5) . . . . ?
C013 C019 C021 C02L -1.6(6) . . . . ?
C014 N006 C00Q C01E 0.1(4) . . . . ?
C014 N006 C00Q C023 -179.5(3) . . . . ?
C014 C01C C01E C00Q 0.2(4) . . . . ?
C014 C01C C01E C01W 176.5(3) . . . . ?
C014 C01C C02E C03F -0.6(6) . . . . ?
C014 C01D C02K C03F -1.2(6) . . . . ?
C015 C00R C01L C017 178.5(3) . . . . ?
C015 C00R C01L C020 -0.7(5) . . . . ?
C015 C00S C01H C01M 174.7(3) . . . . ?
C015 C00S C029 C00W -173.4(3) . . . . ?
C016 C00W C029 C00S -0.9(5) . . . . ?
C016 C00W C02D C02U 2.9(6) . . . . ?
C016 C01G C02X C036 -5.9(5) . . . . ?
C016 C01G C02X C03O 175.0(3) . . . . ?
C016 C01G C034 C02U 3.9(5) . . . . ?
C016 C01G C034 C03D -174.8(3) . . . . ?
C016 C01M C02J C036 -6.1(5) . . . . ?
C017 C00N C01Q N009 -97.5(4) . . . . ?
C017 C00N C01Q N00A 139.6(3) . . . . ?
C017 C00N C01Q C02C 19.5(4) . . . . ?
C017 C01L C020 C02O -177.0(4) . . . . ?
C017 C022 C02B C02C -43.7(4) . . . . ?
C018 N00K C01P C01J 0.8(5) . . . . ?
C018 C00Z C01V C01J 0.2(5) . . . . ?
C018 C010 C01N C02F -175.9(3) . . . . ?
C019 C021 C02L C01T -0.5(6) . . . . ?
C01A N00A C01Q N009 0.9(4) . . . . ?
C01A N00A C01Q C00N 125.0(3) . . . . ?
C01A N00A C01Q C02C -116.3(3) . . . . ?
C01A C01R C02I C02T -0.9(5) . . . . ?
C01B C00V C01D C014 -120.5(4) . . . . ?
C01B C00V C01D C02K 55.1(5) . . . . ?
C01B C00V C01I C011 1.9(5) . . . . ?
C01B C019 C021 C02L 176.1(4) . . . . ?
C01C C014 C01D C00V 176.0(3) . . . . ?
C01C C014 C01D C02K 0.2(5) . . . . ?
C01C C01E C01W C02H 170.4(3) . . . . ?
C01C C02E C03F C02K -0.4(6) . . . . ?
C01D C00V C01B C019 175.3(3) . . . . ?
C01D C00V C01I C011 -175.4(3) . . . . ?
C01D C014 C01C C01E -178.1(3) . . . . ?
C01D C014 C01C C02E 0.7(5) . . . . ?
C01D C02K C03F C02E 1.3(7) . . . . ?
C01E C00Q C023 N005 96.8(4) . . . . ?
C01E C00Q C023 N00C -140.5(3) . . . . ?
C01E C00Q C023 C026 -20.5(4) . . . . ?
C01E C01C C02E C03F 177.9(4) . . . . ?
C01E C01W C02H C026 43.6(4) . . . . ?
C01G C016 C01M C01H -171.8(3) . . . . ?
C01G C016 C01M C02J 5.3(5) . . . . ?
C01G C02X C036 C02J 5.1(6) . . . . ?
C01G C02X C03O C03M -0.7(6) . . . . ?
C01G C034 C03D C03M 0.2(6) . . . . ?
C01H C00S C015 C00R -55.7(5) . . . . ?
C01H C00S C015 C02R 127.7(4) . . . . ?
C01H C00S C029 C00W 5.3(5) . . . . ?
C01H C01M C02J C036 170.8(4) . . . . ?
C01I C00V C01B C019 -2.1(5) . . . . ?
C01I C00V C01D C014 56.8(5) . . . . ?
C01I C00V C01D C02K -127.6(4) . . . . ?
C01I C011 C013 C00O 175.6(3) . . . . ?
C01I C011 C013 C019 -3.7(5) . . . . ?
C01I C011 C030 C02M -174.2(4) . . . . ?
C01J O001 C038 C031 -85.2(4) . . . . ?
C01K N009 C01Q N00A -1.7(4) . . . . ?
C01K N009 C01Q C00N -125.2(3) . . . . ?
C01K N009 C01Q C02C 117.4(3) . . . . ?
C01K C01A C01R C01O -172.7(3) . . . . ?
C01K C01A C01R C02I 3.9(5) . . . . ?
C01K C01F C02T C02I 0.8(6) . . . . ?
C01L C00R C015 C00S -178.2(3) . . . . ?
C01L C00R C015 C02R -1.4(5) . . . . ?
C01L C017 C022 C02B -171.1(3) . . . . ?
C01L C020 C02O C02R -0.9(6) . . . . ?
C01M C016 C01G C02X 0.8(5) . . . . ?
C01M C016 C01G C034 178.3(3) . . . . ?
C01M C02J C036 C02X 1.0(6) . . . . ?
C01N C010 C018 N00K 16.2(5) . . . . ?
C01N C010 C018 C00Z -165.2(3) . . . . ?
C01O N00J C01Z C027 -0.2(6) . . . . ?
C01O C01R C02I C02T 175.7(3) . . . . ?
C01O C024 C02A C027 0.1(5) . . . . ?
C01P N00K C018 C00Z 1.4(5) . . . . ?
C01P N00K C018 C010 -180.0(3) . . . . ?
C01P C01J C01V C00Z 1.8(5) . . . . ?
C01Q N009 C01K C01A 1.8(4) . . . . ?
C01Q N009 C01K C01F -176.2(4) . . . . ?
C01Q N00A C01A C01K 0.2(4) . . . . ?
C01Q N00A C01A C01R -178.0(3) . . . . ?
C01Q C00N C017 C01L -178.4(3) . . . . ?
C01Q C00N C017 C022 -2.3(5) . . . . ?
C01R C01A C01K N009 177.0(3) . . . . ?
C01R C01A C01K C01F -4.8(5) . . . . ?
C01R C01O C024 C02A -179.7(3) . . . . ?
C01R C02I C02T C01F -1.6(6) . . . . ?
C01S C00O C013 C011 -0.9(5) . . . . ?
C01S C00O C013 C019 178.4(3) . . . . ?
C01S C00O C01T C02L 179.5(3) . . . . ?
C01S C00O C01T C02S -1.7(5) . . . . ?
C01S C02M C030 C011 -1.8(6) . . . . ?
C01S C02N C035 C02S -1.1(6) . . . . ?
C01T C00O C013 C011 -179.6(3) . . . . ?
C01T C00O C013 C019 -0.3(5) . . . . ?
C01T C00O C01S C02M -177.6(3) . . . . ?
C01T C00O C01S C02N 2.9(5) . . . . ?
C01T C02S C035 C02N 2.3(6) . . . . ?
C01V C00Z C018 N00K -1.9(5) . . . . ?
C01V C00Z C018 C010 179.6(3) . . . . ?
C01V C01J C01P N00K -2.5(5) . . . . ?
C01X C028 C033 C02P 0.4(6) . . . . ?
C01X C02Q C037 O00L -164.4(4) . . . . ?
C01X C02Q C037 C02G 15.5(5) . . . . ?
C01Y C02Z C032 C02Y -0.1(6) . . . . ?
C01Z N00J C01O C01R 179.7(3) . . . . ?
C01Z N00J C01O C024 -1.4(5) . . . . ?
C01Z C027 C02A C024 -1.6(5) . . . . ?
C020 C02O C02R C015 -1.2(6) . . . . ?
C021 C019 C01B C00V -178.3(3) . . . . ?
C022 C017 C01L C00R -176.1(3) . . . . ?
C022 C017 C01L C020 2.9(7) . . . . ?
C022 C02B C02C C01Q 64.4(4) . . . . ?
C023 N005 C00Y C00P -1.8(4) . . . . ?
C023 N005 C00Y C01U 177.0(3) . . . . ?
C023 N00C C00P C00Y -0.8(4) . . . . ?
C023 N00C C00P C010 177.2(3) . . . . ?
C023 C00Q C01E C01C 179.5(3) . . . . ?
C023 C00Q C01E C01W 2.8(5) . . . . ?
C023 C026 C02H C01W -64.4(4) . . . . ?
C024 C01O C01R C01A -18.2(5) . . . . ?
C024 C01O C01R C02I 165.4(4) . . . . ?
C025 C00T C00X N00H 175.3(3) . . . . ?
C025 C00T C00X C01Y -6.0(5) . . . . ?
C025 C03C C03E O00B 163.0(4) . . . . ?
C025 C03C C03E C01Y -17.6(5) . . . . ?
C027 O003 C03N C03K 85.2(4) . . . . ?
C028 C01X C02Q O008 -9.2(6) . . . . ?
C028 C01X C02Q C037 172.1(4) . . . . ?
C029 C00S C015 C00R 123.0(4) . . . . ?
C029 C00S C015 C02R -53.6(5) . . . . ?
C029 C00S C01H C01M -4.0(5) . . . . ?
C029 C00W C016 C01G 173.1(3) . . . . ?
C029 C00W C016 C01M -4.9(5) . . . . ?
C029 C00W C02D C02U -173.8(4) . . . . ?
C02D C00W C016 C01G -3.8(5) . . . . ?
C02D C00W C016 C01M 178.3(3) . . . . ?
C02D C00W C029 C00S 175.9(3) . . . . ?
C02D C02U C034 C01G -4.9(6) . . . . ?
C02D C02U C034 C03D 173.7(4) . . . . ?
C02E C01C C01E C00Q -178.5(4) . . . . ?
C02E C01C C01E C01W -2.1(7) . . . . ?
C02G C00U C012 N00D -175.1(3) . . . . ?
C02G C00U C012 C01X 7.5(5) . . . . ?
C02G C03A C03G C02W -3.7(6) . . . . ?
C02L C01T C02S C035 177.8(4) . . . . ?
C02M C01S C02N C035 179.0(4) . . . . ?
C02N C01S C02M C030 177.1(4) . . . . ?
C02P N00D C012 C00U -176.5(3) . . . . ?
C02P N00D C012 C01X 0.8(5) . . . . ?
C02Q C01X C028 C033 -178.8(3) . . . . ?
C02S C01T C02L C021 -176.6(4) . . . . ?
C02T C01F C01K N009 -179.8(4) . . . . ?
C02T C01F C01K C01A 2.4(5) . . . . ?
C02U C034 C03D C03M -178.4(4) . . . . ?
C02V N00I C00T C00X -176.0(3) . . . . ?
C02V N00I C00T C025 2.9(5) . . . . ?
C02V C03B C03I C025 4.1(6) . . . . ?
C02W N00E C00U C012 175.5(3) . . . . ?
C02W N00E C00U C02G -3.9(5) . . . . ?
C02X C01G C034 C02U -178.6(3) . . . . ?
C02X C01G C034 C03D 2.8(5) . . . . ?
C02Y N00H C00X C00T 177.2(3) . . . . ?
C02Y N00H C00X C01Y -1.4(5) . . . . ?
C02Z C01Y C03E O00B 8.6(6) . . . . ?
C02Z C01Y C03E C03C -170.8(4) . . . . ?
C030 C011 C013 C00O -3.2(5) . . . . ?
C030 C011 C013 C019 177.4(3) . . . . ?
C030 C011 C01I C00V 179.8(3) . . . . ?
C031 O002 C03L C03J -60.9(5) . . . . ?
C034 C01G C02X C036 176.6(3) . . . . ?
C034 C01G C02X C03O -2.5(6) . . . . ?
C034 C03D C03M C03O -3.4(7) . . . . ?
C036 C02X C03O C03M -179.8(4) . . . . ?
C037 C02G C03A C03G -177.1(4) . . . . ?
C038 O001 C01J C01P -177.7(3) . . . . ?
C038 O001 C01J C01V 2.8(5) . . . . ?
C039 O004 C03K C03N 144.0(3) . . . . ?
C03A C02G C037 O00L -14.5(7) . . . . ?
C03A C02G C037 C02Q 165.5(4) . . . . ?
C03C C025 C03I C03B 178.3(4) . . . . ?
C03D C03M C03O C02X 3.7(7) . . . . ?
C03E C01Y C02Z C032 179.6(4) . . . . ?
C03I C025 C03C O00M 11.8(7) . . . . ?
C03I C025 C03C C03E -165.5(4) . . . . ?
C03K O004 C039 C03H 58.3(5) . . . . ?
C03L O002 C031 C038 -142.9(3) . . . . ?
C03N O003 C027 C01Z 177.6(3) . . . . ?
C03N O003 C027 C02A -2.0(6) . . . . ?
C03O C02X C036 C02J -175.8(4) . . . . ?
C03P O00F C03J C03L -78.4(5) . . . . ?
C03Q O00G C03H C039 74.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_raccstarp2
_database_code_depnum_ccdc_archive 'CCDC 2369724'
loop_
_audit_author_name
_audit_author_address
'Sungryul Bae'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H36 N4 O3'
_chemical_formula_sum            'C44 H36 N4 O3'
_chemical_formula_weight         668.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.283(3)
_cell_length_b                   14.723(3)
_cell_length_c                   30.471(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6856(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    130687
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.000
_cell_measurement_theta_min      0.401
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            65136
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.763
_diffrn_reflns_theta_min         1.859
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rayonix SX165 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'PLSII 2D bending magnet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6220
_reflns_number_total             9816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0068(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0843P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C014(H01C,H01D), C016(H01E,H01F), C01B(H01H,H01I), C01C(H01J,
 H01K), C01D(H01L,H01M), C01E(H01N,H01O)
1.b Aromatic/amide H refined with riding coordinates:
 N002(H002), C00E(H00E), C00J(H00J), C00N(H00N), C00O(H00O), C00R(H00R),
 C00S(H00S), C00U(H00U), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C015(H015), C017(H017), C018(H018), C019(H019),
 C01A(H01G)
1.c Idealised Me refined as rotating group:
 C01F(H01P,H01Q,H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.71912(9) 0.52092(9) 0.33924(4) 0.0335(3) Uani 1 1 d . . . . .
N002 N 0.55774(8) 0.69037(9) 0.60318(4) 0.0196(3) Uani 1 1 d . . . . .
H002 H 0.520069 0.659130 0.588634 0.024 Uiso 1 1 calc R U . . .
N003 N 0.57841(8) 0.43802(9) 0.42769(4) 0.0188(3) Uani 1 1 d . . . . .
N004 N 0.66952(8) 0.56370(9) 0.54866(4) 0.0186(3) Uani 1 1 d . . . . .
N005 N 0.63697(9) 0.50480(9) 0.61976(4) 0.0205(3) Uani 1 1 d . . . . .
O006 O 0.80333(9) 0.44638(10) 0.26232(4) 0.0416(4) Uani 1 1 d . . . . .
O007 O 0.97833(10) 0.37030(11) 0.26020(5) 0.0478(4) Uani 1 1 d . . . . .
C008 C 0.59226(10) 0.44461(10) 0.50622(5) 0.0166(3) Uani 1 1 d . . . . .
C009 C 0.60160(10) 0.45526(11) 0.58955(5) 0.0184(3) Uani 1 1 d . . . . .
C00A C 0.62348(10) 0.49082(10) 0.54548(5) 0.0167(3) Uani 1 1 d . . . . .
C00B C 0.62331(10) 0.46961(10) 0.46208(5) 0.0170(3) Uani 1 1 d . . . . .
C00C C 0.64351(10) 0.66710(11) 0.61003(5) 0.0185(3) Uani 1 1 d . . . . .
C00D C 0.54216(10) 0.77218(11) 0.62354(5) 0.0200(3) Uani 1 1 d . . . . .
C00E C 0.36877(10) 0.77680(11) 0.56593(5) 0.0213(3) Uani 1 1 d . . . . .
H00E H 0.412984 0.795865 0.547090 0.026 Uiso 1 1 calc R U . . .
C00F C 0.14940(10) 0.66968(11) 0.56016(5) 0.0212(3) Uani 1 1 d . . . . .
C00G C 0.29225(10) 0.74178(11) 0.54834(5) 0.0202(3) Uani 1 1 d . . . . .
C00H C 0.62155(11) 0.80119(11) 0.64256(5) 0.0217(3) Uani 1 1 d . . . . .
C00I C 0.22639(10) 0.70976(11) 0.57717(5) 0.0199(3) Uani 1 1 d . . . . .
C00J C 0.53546(10) 0.37559(11) 0.51349(5) 0.0187(3) Uani 1 1 d . . . . .
H00J H 0.510604 0.347077 0.489277 0.022 Uiso 1 1 calc R U . . .
C00K C 0.38116(10) 0.78418(11) 0.61089(5) 0.0208(3) Uani 1 1 d . . . . .
C00L C 0.68200(10) 0.57832(11) 0.59575(5) 0.0198(3) Uani 1 1 d . . . . .
C00M C 0.68496(10) 0.73290(11) 0.63354(5) 0.0206(3) Uani 1 1 d . . . . .
C00N C 0.27704(11) 0.73635(11) 0.50194(5) 0.0223(3) Uani 1 1 d . . . . .
H00N H 0.319084 0.758687 0.482692 0.027 Uiso 1 1 calc R U . . .
C00O C 0.54450(10) 0.37857(11) 0.59393(5) 0.0212(3) Uani 1 1 d . . . . .
H00O H 0.531045 0.354061 0.621238 0.025 Uiso 1 1 calc R U . . .
C00P C 0.13668(10) 0.66475(11) 0.51405(5) 0.0228(3) Uani 1 1 d . . . . .
C00Q C 0.46399(11) 0.81966(11) 0.62923(5) 0.0217(3) Uani 1 1 d . . . . .
C00R C 0.60782(11) 0.45595(11) 0.38731(5) 0.0220(3) Uani 1 1 d . . . . .
H00R H 0.575279 0.435576 0.363470 0.026 Uiso 1 1 calc R U . . .
C00S C 0.51126(11) 0.34370(11) 0.55664(5) 0.0211(3) Uani 1 1 d . . . . .
H00S H 0.470727 0.296790 0.558773 0.025 Uiso 1 1 calc R U . . .
C00T C 0.68423(11) 0.50328(11) 0.37923(5) 0.0235(4) Uani 1 1 d . . . . .
C00U C 0.20321(11) 0.69960(12) 0.48570(5) 0.0244(4) Uani 1 1 d . . . . .
H00U H 0.195326 0.696812 0.455466 0.029 Uiso 1 1 calc R U . . .
C00V C 0.23790(11) 0.71810(11) 0.62317(5) 0.0219(3) Uani 1 1 d . . . . .
C00W C 0.31445(11) 0.75648(11) 0.63903(5) 0.0236(3) Uani 1 1 d . . . . .
H00W H 0.321429 0.763911 0.669136 0.028 Uiso 1 1 calc R U . . .
C00X C 0.70006(11) 0.51993(12) 0.45629(5) 0.0239(4) Uani 1 1 d . . . . .
H00X H 0.730042 0.542518 0.480503 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.08461(11) 0.63538(11) 0.58921(6) 0.0242(4) Uani 1 1 d . . . . .
C00Z C 0.62280(11) 0.88192(12) 0.66687(5) 0.0255(4) Uani 1 1 d . . . . .
H00Z H 0.674840 0.903418 0.678800 0.031 Uiso 1 1 calc R U . . .
C010 C 0.73090(12) 0.53582(12) 0.41469(6) 0.0270(4) Uani 1 1 d . . . . .
H010 H 0.782535 0.568066 0.410454 0.032 Uiso 1 1 calc R U . . .
C011 C 0.78105(10) 0.57956(12) 0.60507(5) 0.0243(4) Uani 1 1 d . . . . .
H01A H 0.802674 0.517620 0.605261 0.029 Uiso 1 1 calc R U . . .
H01B H 0.810460 0.611698 0.581523 0.029 Uiso 1 1 calc R U . . .
C012 C 0.17075(11) 0.68412(12) 0.65153(6) 0.0270(4) Uani 1 1 d . . . . .
H012 H 0.177087 0.690008 0.681747 0.032 Uiso 1 1 calc R U . . .
C013 C 0.09861(11) 0.64381(12) 0.63529(6) 0.0277(4) Uani 1 1 d . . . . .
H013 H 0.056934 0.620932 0.654581 0.033 Uiso 1 1 calc R U . . .
C014 C 0.77764(11) 0.72408(12) 0.64848(6) 0.0263(4) Uani 1 1 d . . . . .
H01C H 0.783646 0.748849 0.677822 0.032 Uiso 1 1 calc R U . . .
H01D H 0.815735 0.758055 0.629019 0.032 Uiso 1 1 calc R U . . .
C015 C 0.54605(11) 0.92886(12) 0.67284(6) 0.0285(4) Uani 1 1 d . . . . .
H015 H 0.546296 0.982048 0.689298 0.034 Uiso 1 1 calc R U . . .
C016 C 0.80399(11) 0.62439(12) 0.64845(6) 0.0271(4) Uani 1 1 d . . . . .
H01E H 0.866475 0.619453 0.653493 0.032 Uiso 1 1 calc R U . . .
H01F H 0.774136 0.593126 0.672133 0.032 Uiso 1 1 calc R U . . .
C017 C 0.46763(11) 0.89803(12) 0.65459(6) 0.0261(4) Uani 1 1 d . . . . .
H017 H 0.416550 0.930787 0.659538 0.031 Uiso 1 1 calc R U . . .
C018 C 0.00912(11) 0.59757(12) 0.57158(6) 0.0287(4) Uani 1 1 d . . . . .
H018 H -0.033143 0.573544 0.590226 0.034 Uiso 1 1 calc R U . . .
C019 C 0.05913(11) 0.62773(12) 0.49824(6) 0.0288(4) Uani 1 1 d . . . . .
H019 H 0.049568 0.624801 0.468133 0.035 Uiso 1 1 calc R U . . .
C01A C -0.00404(12) 0.59516(13) 0.52679(6) 0.0314(4) Uani 1 1 d . . . . .
H01G H -0.055873 0.571422 0.515654 0.038 Uiso 1 1 calc R U . . .
C01B C 0.67512(13) 0.48698(14) 0.30190(6) 0.0328(4) Uani 1 1 d . . . . .
H01H H 0.618617 0.516231 0.298671 0.039 Uiso 1 1 calc R U . . .
H01I H 0.666039 0.422019 0.304609 0.039 Uiso 1 1 calc R U . . .
C01C C 0.87119(13) 0.47308(16) 0.23333(6) 0.0400(5) Uani 1 1 d . . . . .
H01J H 0.906252 0.520406 0.246787 0.048 Uiso 1 1 calc R U . . .
H01K H 0.846251 0.496986 0.206428 0.048 Uiso 1 1 calc R U . . .
C01D C 0.92671(13) 0.39339(17) 0.22336(6) 0.0433(5) Uani 1 1 d . . . . .
H01L H 0.889988 0.342248 0.215384 0.052 Uiso 1 1 calc R U . . .
H01M H 0.964436 0.407110 0.198633 0.052 Uiso 1 1 calc R U . . .
C01E C 0.73244(14) 0.50753(15) 0.26287(6) 0.0395(5) Uani 1 1 d . . . . .
H01N H 0.698828 0.501588 0.236018 0.047 Uiso 1 1 calc R U . . .
H01O H 0.753981 0.569383 0.264727 0.047 Uiso 1 1 calc R U . . .
C01F C 1.02264(17) 0.28719(19) 0.25450(9) 0.0623(7) Uani 1 1 d . . . . .
H01P H 1.060737 0.291378 0.229533 0.094 Uiso 1 1 calc R U . . .
H01Q H 0.980814 0.239507 0.249827 0.094 Uiso 1 1 calc R U . . .
H01R H 1.056537 0.274063 0.280252 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00T 1.3553(19) . ?
O001 C01B 1.413(2) . ?
N002 H002 0.8600 . ?
N002 C00C 1.371(2) . ?
N002 C00D 1.375(2) . ?
N003 C00B 1.3361(19) . ?
N003 C00R 1.337(2) . ?
N004 C00A 1.287(2) . ?
N004 C00L 1.4636(19) . ?
N005 C009 1.293(2) . ?
N005 C00L 1.477(2) . ?
O006 C01C 1.418(2) . ?
O006 C01E 1.409(2) . ?
O007 C01D 1.414(2) . ?
O007 C01F 1.409(3) . ?
C008 C00A 1.457(2) . ?
C008 C00B 1.473(2) . ?
C008 C00J 1.355(2) . ?
C009 C00A 1.480(2) . ?
C009 C00O 1.433(2) . ?
C00B C00X 1.398(2) . ?
C00C C00L 1.498(2) . ?
C00C C00M 1.361(2) . ?
C00D C00H 1.411(2) . ?
C00D C00Q 1.395(2) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.386(2) . ?
C00E C00K 1.387(2) . ?
C00F C00I 1.415(2) . ?
C00F C00P 1.420(2) . ?
C00F C00Y 1.421(2) . ?
C00G C00I 1.417(2) . ?
C00G C00N 1.435(2) . ?
C00H C00M 1.423(2) . ?
C00H C00Z 1.401(2) . ?
C00I C00V 1.418(2) . ?
C00J H00J 0.9300 . ?
C00J C00S 1.444(2) . ?
C00K C00Q 1.479(2) . ?
C00K C00W 1.393(2) . ?
C00L C011 1.540(2) . ?
C00M C014 1.493(2) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.346(2) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.346(2) . ?
C00P C00U 1.430(2) . ?
C00P C019 1.391(2) . ?
C00Q C017 1.390(2) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.382(2) . ?
C00S H00S 0.9300 . ?
C00T C010 1.380(2) . ?
C00U H00U 0.9300 . ?
C00V C00W 1.386(2) . ?
C00V C012 1.432(2) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C010 1.372(2) . ?
C00Y C013 1.426(2) . ?
C00Y C018 1.389(2) . ?
C00Z H00Z 0.9300 . ?
C00Z C015 1.373(2) . ?
C010 H010 0.9300 . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C011 C016 1.518(2) . ?
C012 H012 0.9300 . ?
C012 C013 1.346(3) . ?
C013 H013 0.9300 . ?
C014 H01C 0.9700 . ?
C014 H01D 0.9700 . ?
C014 C016 1.522(3) . ?
C015 H015 0.9300 . ?
C015 C017 1.397(2) . ?
C016 H01E 0.9700 . ?
C016 H01F 0.9700 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01A 1.380(3) . ?
C019 H019 0.9300 . ?
C019 C01A 1.385(3) . ?
C01A H01G 0.9300 . ?
C01B H01H 0.9700 . ?
C01B H01I 0.9700 . ?
C01B C01E 1.508(3) . ?
C01C H01J 0.9700 . ?
C01C H01K 0.9700 . ?
C01C C01D 1.479(3) . ?
C01D H01L 0.9700 . ?
C01D H01M 0.9700 . ?
C01E H01N 0.9700 . ?
C01E H01O 0.9700 . ?
C01F H01P 0.9600 . ?
C01F H01Q 0.9600 . ?
C01F H01R 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00T O001 C01B 117.98(15) . . ?
C00C N002 H002 125.8 . . ?
C00C N002 C00D 108.40(13) . . ?
C00D N002 H002 125.8 . . ?
C00B N003 C00R 118.73(14) . . ?
C00A N004 C00L 105.53(12) . . ?
C009 N005 C00L 104.83(13) . . ?
C01E O006 C01C 113.12(15) . . ?
C01F O007 C01D 112.28(17) . . ?
C00A C008 C00B 121.84(14) . . ?
C00J C008 C00A 115.22(14) . . ?
C00J C008 C00B 122.90(14) . . ?
N005 C009 C00A 110.61(14) . . ?
N005 C009 C00O 129.25(15) . . ?
C00O C009 C00A 120.06(14) . . ?
N004 C00A C008 129.08(14) . . ?
N004 C00A C009 110.51(13) . . ?
C008 C00A C009 120.40(14) . . ?
N003 C00B C008 117.62(14) . . ?
N003 C00B C00X 121.08(14) . . ?
C00X C00B C008 121.19(14) . . ?
N002 C00C C00L 123.32(13) . . ?
C00M C00C N002 110.32(14) . . ?
C00M C00C C00L 126.23(14) . . ?
N002 C00D C00H 107.55(14) . . ?
N002 C00D C00Q 130.02(15) . . ?
C00Q C00D C00H 122.26(15) . . ?
C00G C00E H00E 119.1 . . ?
C00G C00E C00K 121.74(15) . . ?
C00K C00E H00E 119.1 . . ?
C00I C00F C00P 119.85(15) . . ?
C00I C00F C00Y 119.96(15) . . ?
C00P C00F C00Y 120.18(15) . . ?
C00E C00G C00I 118.92(14) . . ?
C00E C00G C00N 122.57(15) . . ?
C00I C00G C00N 118.51(14) . . ?
C00D C00H C00M 107.01(14) . . ?
C00Z C00H C00D 119.07(15) . . ?
C00Z C00H C00M 133.81(16) . . ?
C00F C00I C00G 120.16(14) . . ?
C00F C00I C00V 120.11(15) . . ?
C00G C00I C00V 119.73(14) . . ?
C008 C00J H00J 118.1 . . ?
C008 C00J C00S 123.83(14) . . ?
C00S C00J H00J 118.1 . . ?
C00E C00K C00Q 121.16(14) . . ?
C00E C00K C00W 119.01(15) . . ?
C00W C00K C00Q 119.83(14) . . ?
N004 C00L N005 108.48(12) . . ?
N004 C00L C00C 111.22(12) . . ?
N004 C00L C011 108.10(12) . . ?
N005 C00L C00C 108.23(12) . . ?
N005 C00L C011 112.05(13) . . ?
C00C C00L C011 108.79(13) . . ?
C00C C00M C00H 106.70(14) . . ?
C00C C00M C014 122.68(15) . . ?
C00H C00M C014 130.42(15) . . ?
C00G C00N H00N 119.3 . . ?
C00U C00N C00G 121.36(15) . . ?
C00U C00N H00N 119.3 . . ?
C009 C00O H00O 121.6 . . ?
C00S C00O C009 116.85(14) . . ?
C00S C00O H00O 121.6 . . ?
C00F C00P C00U 118.82(15) . . ?
C019 C00P C00F 118.65(16) . . ?
C019 C00P C00U 122.52(16) . . ?
C00D C00Q C00K 120.60(14) . . ?
C017 C00Q C00D 116.80(15) . . ?
C017 C00Q C00K 122.52(15) . . ?
N003 C00R H00R 118.4 . . ?
N003 C00R C00T 123.21(15) . . ?
C00T C00R H00R 118.4 . . ?
C00J C00S H00S 118.4 . . ?
C00O C00S C00J 123.20(15) . . ?
C00O C00S H00S 118.4 . . ?
O001 C00T C00R 126.09(15) . . ?
O001 C00T C010 115.73(15) . . ?
C010 C00T C00R 118.18(15) . . ?
C00N C00U C00P 121.24(15) . . ?
C00N C00U H00U 119.4 . . ?
C00P C00U H00U 119.4 . . ?
C00I C00V C012 118.51(15) . . ?
C00W C00V C00I 118.99(15) . . ?
C00W C00V C012 122.47(15) . . ?
C00K C00W H00W 119.3 . . ?
C00V C00W C00K 121.49(15) . . ?
C00V C00W H00W 119.3 . . ?
C00B C00X H00X 120.2 . . ?
C010 C00X C00B 119.66(15) . . ?
C010 C00X H00X 120.2 . . ?
C00F C00Y C013 118.55(15) . . ?
C018 C00Y C00F 118.71(16) . . ?
C018 C00Y C013 122.71(16) . . ?
C00H C00Z H00Z 120.5 . . ?
C015 C00Z C00H 119.03(16) . . ?
C015 C00Z H00Z 120.5 . . ?
C00T C010 H010 120.4 . . ?
C00X C010 C00T 119.10(16) . . ?
C00X C010 H010 120.4 . . ?
C00L C011 H01A 109.0 . . ?
C00L C011 H01B 109.0 . . ?
H01A C011 H01B 107.8 . . ?
C016 C011 C00L 113.11(14) . . ?
C016 C011 H01A 109.0 . . ?
C016 C011 H01B 109.0 . . ?
C00V C012 H012 119.4 . . ?
C013 C012 C00V 121.27(16) . . ?
C013 C012 H012 119.4 . . ?
C00Y C013 H013 119.2 . . ?
C012 C013 C00Y 121.55(16) . . ?
C012 C013 H013 119.2 . . ?
C00M C014 H01C 109.8 . . ?
C00M C014 H01D 109.8 . . ?
C00M C014 C016 109.55(14) . . ?
H01C C014 H01D 108.2 . . ?
C016 C014 H01C 109.8 . . ?
C016 C014 H01D 109.8 . . ?
C00Z C015 H015 119.5 . . ?
C00Z C015 C017 121.09(16) . . ?
C017 C015 H015 119.5 . . ?
C011 C016 C014 111.02(14) . . ?
C011 C016 H01E 109.4 . . ?
C011 C016 H01F 109.4 . . ?
C014 C016 H01E 109.4 . . ?
C014 C016 H01F 109.4 . . ?
H01E C016 H01F 108.0 . . ?
C00Q C017 C015 121.70(16) . . ?
C00Q C017 H017 119.2 . . ?
C015 C017 H017 119.2 . . ?
C00Y C018 H018 119.5 . . ?
C01A C018 C00Y 120.91(17) . . ?
C01A C018 H018 119.5 . . ?
C00P C019 H019 119.6 . . ?
C01A C019 C00P 120.81(17) . . ?
C01A C019 H019 119.6 . . ?
C018 C01A C019 120.71(17) . . ?
C018 C01A H01G 119.6 . . ?
C019 C01A H01G 119.6 . . ?
O001 C01B H01H 110.4 . . ?
O001 C01B H01I 110.4 . . ?
O001 C01B C01E 106.72(16) . . ?
H01H C01B H01I 108.6 . . ?
C01E C01B H01H 110.4 . . ?
C01E C01B H01I 110.4 . . ?
O006 C01C H01J 109.9 . . ?
O006 C01C H01K 109.9 . . ?
O006 C01C C01D 109.12(18) . . ?
H01J C01C H01K 108.3 . . ?
C01D C01C H01J 109.9 . . ?
C01D C01C H01K 109.9 . . ?
O007 C01D C01C 110.35(16) . . ?
O007 C01D H01L 109.6 . . ?
O007 C01D H01M 109.6 . . ?
C01C C01D H01L 109.6 . . ?
C01C C01D H01M 109.6 . . ?
H01L C01D H01M 108.1 . . ?
O006 C01E C01B 109.14(15) . . ?
O006 C01E H01N 109.9 . . ?
O006 C01E H01O 109.9 . . ?
C01B C01E H01N 109.9 . . ?
C01B C01E H01O 109.9 . . ?
H01N C01E H01O 108.3 . . ?
O007 C01F H01P 109.5 . . ?
O007 C01F H01Q 109.5 . . ?
O007 C01F H01R 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
H01P C01F H01R 109.5 . . ?
H01Q C01F H01R 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00T C010 C00X -179.45(16) . . . . ?
O001 C01B C01E O006 75.6(2) . . . . ?
N002 C00C C00L N004 55.96(19) . . . . ?
N002 C00C C00L N005 -63.11(18) . . . . ?
N002 C00C C00L C011 174.91(14) . . . . ?
N002 C00C C00M C00H 0.76(17) . . . . ?
N002 C00C C00M C014 176.15(14) . . . . ?
N002 C00D C00H C00M -1.04(17) . . . . ?
N002 C00D C00H C00Z -177.69(14) . . . . ?
N002 C00D C00Q C00K -1.9(3) . . . . ?
N002 C00D C00Q C017 174.85(16) . . . . ?
N003 C00B C00X C010 -1.3(3) . . . . ?
N003 C00R C00T O001 177.57(15) . . . . ?
N003 C00R C00T C010 -2.0(3) . . . . ?
N004 C00L C011 C016 160.80(14) . . . . ?
N005 C009 C00A N004 -2.25(18) . . . . ?
N005 C009 C00A C008 178.65(13) . . . . ?
N005 C009 C00O C00S 174.75(16) . . . . ?
N005 C00L C011 C016 -79.72(18) . . . . ?
O006 C01C C01D O007 -72.4(2) . . . . ?
C008 C00B C00X C010 174.77(16) . . . . ?
C008 C00J C00S C00O -1.4(3) . . . . ?
C009 N005 C00L N004 -1.09(16) . . . . ?
C009 N005 C00L C00C 119.70(14) . . . . ?
C009 N005 C00L C011 -120.35(14) . . . . ?
C009 C00O C00S C00J 4.6(2) . . . . ?
C00A N004 C00L N005 -0.26(16) . . . . ?
C00A N004 C00L C00C -119.18(14) . . . . ?
C00A N004 C00L C011 121.46(14) . . . . ?
C00A C008 C00B N003 -166.00(14) . . . . ?
C00A C008 C00B C00X 17.8(2) . . . . ?
C00A C008 C00J C00S -4.6(2) . . . . ?
C00A C009 C00O C00S -1.7(2) . . . . ?
C00B N003 C00R C00T 2.1(2) . . . . ?
C00B C008 C00A N004 10.4(2) . . . . ?
C00B C008 C00A C009 -170.66(14) . . . . ?
C00B C008 C00J C00S 173.22(14) . . . . ?
C00B C00X C010 C00T 1.4(3) . . . . ?
C00C N002 C00D C00H 1.51(17) . . . . ?
C00C N002 C00D C00Q -173.68(16) . . . . ?
C00C C00L C011 C016 39.91(19) . . . . ?
C00C C00M C014 C016 -20.2(2) . . . . ?
C00D N002 C00C C00L 174.79(14) . . . . ?
C00D N002 C00C C00M -1.44(17) . . . . ?
C00D C00H C00M C00C 0.19(17) . . . . ?
C00D C00H C00M C014 -174.72(16) . . . . ?
C00D C00H C00Z C015 2.3(2) . . . . ?
C00D C00Q C017 C015 1.2(3) . . . . ?
C00E C00G C00I C00F -176.97(14) . . . . ?
C00E C00G C00I C00V 3.1(2) . . . . ?
C00E C00G C00N C00U 178.04(16) . . . . ?
C00E C00K C00Q C00D -65.2(2) . . . . ?
C00E C00K C00Q C017 118.24(18) . . . . ?
C00E C00K C00W C00V 2.9(2) . . . . ?
C00F C00I C00V C00W 179.12(15) . . . . ?
C00F C00I C00V C012 0.8(2) . . . . ?
C00F C00P C00U C00N 0.2(2) . . . . ?
C00F C00P C019 C01A -0.8(3) . . . . ?
C00F C00Y C013 C012 0.8(3) . . . . ?
C00F C00Y C018 C01A -1.6(3) . . . . ?
C00G C00E C00K C00Q 178.53(15) . . . . ?
C00G C00E C00K C00W -0.7(2) . . . . ?
C00G C00I C00V C00W -0.9(2) . . . . ?
C00G C00I C00V C012 -179.23(15) . . . . ?
C00G C00N C00U C00P 0.3(3) . . . . ?
C00H C00D C00Q C00K -176.43(15) . . . . ?
C00H C00D C00Q C017 0.3(2) . . . . ?
C00H C00M C014 C016 153.96(16) . . . . ?
C00H C00Z C015 C017 -0.9(3) . . . . ?
C00I C00F C00P C00U 0.9(2) . . . . ?
C00I C00F C00P C019 -177.91(15) . . . . ?
C00I C00F C00Y C013 1.0(2) . . . . ?
C00I C00F C00Y C018 179.09(15) . . . . ?
C00I C00G C00N C00U -1.8(2) . . . . ?
C00I C00V C00W C00K -2.1(2) . . . . ?
C00I C00V C012 C013 1.0(3) . . . . ?
C00J C008 C00A N004 -171.74(15) . . . . ?
C00J C008 C00A C009 7.2(2) . . . . ?
C00J C008 C00B N003 16.3(2) . . . . ?
C00J C008 C00B C00X -159.82(16) . . . . ?
C00K C00E C00G C00I -2.3(2) . . . . ?
C00K C00E C00G C00N 177.91(15) . . . . ?
C00K C00Q C017 C015 177.84(16) . . . . ?
C00L N004 C00A C008 -179.62(15) . . . . ?
C00L N004 C00A C009 1.38(16) . . . . ?
C00L N005 C009 C00A 1.89(16) . . . . ?
C00L N005 C009 C00O -174.83(16) . . . . ?
C00L C00C C00M C00H -175.34(14) . . . . ?
C00L C00C C00M C014 0.1(2) . . . . ?
C00L C011 C016 C014 -63.03(19) . . . . ?
C00M C00C C00L N004 -128.43(16) . . . . ?
C00M C00C C00L N005 112.50(17) . . . . ?
C00M C00C C00L C011 -9.5(2) . . . . ?
C00M C00H C00Z C015 -173.23(17) . . . . ?
C00M C014 C016 C011 49.90(19) . . . . ?
C00N C00G C00I C00F 2.8(2) . . . . ?
C00N C00G C00I C00V -177.11(14) . . . . ?
C00O C009 C00A N004 174.82(14) . . . . ?
C00O C009 C00A C008 -4.3(2) . . . . ?
C00P C00F C00I C00G -2.4(2) . . . . ?
C00P C00F C00I C00V 177.52(14) . . . . ?
C00P C00F C00Y C013 -178.28(15) . . . . ?
C00P C00F C00Y C018 -0.2(2) . . . . ?
C00P C019 C01A C018 -0.9(3) . . . . ?
C00Q C00D C00H C00M 174.60(15) . . . . ?
C00Q C00D C00H C00Z -2.0(2) . . . . ?
C00Q C00K C00W C00V -176.29(15) . . . . ?
C00R N003 C00B C008 -176.66(14) . . . . ?
C00R N003 C00B C00X -0.5(2) . . . . ?
C00R C00T C010 C00X 0.1(3) . . . . ?
C00T O001 C01B C01E -174.08(15) . . . . ?
C00U C00P C019 C01A -179.60(17) . . . . ?
C00V C012 C013 C00Y -1.8(3) . . . . ?
C00W C00K C00Q C00D 113.97(18) . . . . ?
C00W C00K C00Q C017 -62.5(2) . . . . ?
C00W C00V C012 C013 -177.27(17) . . . . ?
C00Y C00F C00I C00G 178.25(15) . . . . ?
C00Y C00F C00I C00V -1.8(2) . . . . ?
C00Y C00F C00P C00U -179.80(15) . . . . ?
C00Y C00F C00P C019 1.4(2) . . . . ?
C00Y C018 C01A C019 2.2(3) . . . . ?
C00Z C00H C00M C00C 176.12(18) . . . . ?
C00Z C00H C00M C014 1.2(3) . . . . ?
C00Z C015 C017 C00Q -0.9(3) . . . . ?
C012 C00V C00W C00K 176.13(16) . . . . ?
C013 C00Y C018 C01A 176.42(17) . . . . ?
C018 C00Y C013 C012 -177.21(17) . . . . ?
C019 C00P C00U C00N 178.95(16) . . . . ?
C01B O001 C00T C00R -1.2(3) . . . . ?
C01B O001 C00T C010 178.33(16) . . . . ?
C01C O006 C01E C01B -166.07(16) . . . . ?
C01E O006 C01C C01D -161.02(17) . . . . ?
C01F O007 C01D C01C 171.31(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nip2cross
_database_code_depnum_ccdc_archive 'CCDC 2369725'
loop_
_audit_author_name
_audit_author_address
'Sungryul Bae'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-07-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H33 N5 O5, C44 H36 N4 O3'
_chemical_formula_sum            'C84 H69 N9 O8'
_chemical_formula_weight         1332.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.434(3)
_cell_length_b                   15.041(3)
_cell_length_c                   30.493(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6620(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    115024
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.000
_cell_measurement_theta_min      0.401
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            66130
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.731
_diffrn_reflns_theta_min         1.487
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'PLSII 2D bending magnet'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                12876
_reflns_number_total             18822
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 4039 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(6)
_refine_ls_extinction_coef       0.0138(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         18822
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+1.2518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C02I-C02O \\sim C02I-C1
 with sigma of 0.02
 C02O-C02Q \\sim C1-C02Q
 with sigma of 0.02
3. Others
 Sof(H02D)=Sof(H02E)=Sof(H02R)=Sof(H02S)=Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(1)
 Sof(H02A)=Sof(H02B)=Sof(C02O)=Sof(H02K)=Sof(H02L)=Sof(H02P)=Sof(H02Q)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B), C01A(H01C,H01D), C01E(H01F,H01I), C01N(H01L,H01N), C024(H02X,
 H02Y), C02E(H2,H), C02I(H02A,H02B), C02I(H02D,H02E), C02K(H5,HA), C02L(H02F,
 H02G), C02M(H02H,H02I), C02O(H02K,H02L), C02Q(H02P,H02Q), C02Q(H02R,H02S),
 C02R(H02T,H02U), C02S(H02V,H02W), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N00C(H00C), C00U(H00U), C015(H015), C018(H018), C019(H019),
 C01D(H01E), C01F(H01J), C01G(H01G), C01H(H01H), C01K(H01K), C01M(H01M),
 C01O(H01O), C01P(H01P), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C022(H022), C023(H023),
 C025(H025), C026(H026), C028(H028), C02A(H02Z), C02B(H02), C02C(H02C),
 C02D(H1), C02G(H3), C02H(H4), C02J(H02J), C02N(H6)
4.c Idealised Me refined as rotating group:
 C02P(H02M,H02N,H02O), C02T(H7,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.42187(19) 0.81578(18) 0.54062(7) 0.0411(6) Uani 1 1 d . . . . .
O002 O 0.3329(2) 0.7370(2) 0.67772(8) 0.0465(7) Uani 1 1 d . . . . .
O003 O 0.7366(2) 0.5366(2) 0.34442(8) 0.0503(7) Uani 1 1 d . . . . .
O004 O 0.2785(2) 0.46595(19) 0.65599(7) 0.0437(6) Uani 1 1 d . . . . .
O005 O 0.0143(3) 0.6096(3) 0.74048(10) 0.0657(10) Uani 1 1 d . . . . .
O006 O 0.1939(2) 0.5309(2) 0.73378(9) 0.0542(8) Uani 1 1 d . . . . .
N007 N 0.3767(2) 0.7764(2) 0.60906(9) 0.0351(6) Uani 1 1 d . . . . .
O008 O 0.8181(2) 0.4543(3) 0.26796(9) 0.0637(10) Uani 1 1 d . . . . .
N009 N 0.5562(2) 0.6764(2) 0.60493(9) 0.0355(7) Uani 1 1 d . . . . .
H009 H 0.515157 0.645914 0.589825 0.043 Uiso 1 1 calc R U . . .
N00A N 0.3158(2) 0.4400(2) 0.44524(9) 0.0371(7) Uani 1 1 d . . . . .
N00B N 0.6765(2) 0.5517(2) 0.55334(9) 0.0383(7) Uani 1 1 d . . . . .
N00C N 0.4445(2) 0.3230(2) 0.39352(9) 0.0358(7) Uani 1 1 d . . . . .
H00C H 0.481564 0.355727 0.409782 0.043 Uiso 1 1 calc R U . . .
N00D N 0.3507(2) 0.4999(2) 0.37459(9) 0.0382(7) Uani 1 1 d . . . . .
N00E N 0.5773(2) 0.4530(2) 0.42815(9) 0.0374(7) Uani 1 1 d . . . . .
N00F N 0.4109(2) 0.5645(2) 0.56656(9) 0.0364(7) Uani 1 1 d . . . . .
O00G O 0.9810(3) 0.3488(3) 0.27033(10) 0.0701(11) Uani 1 1 d . . . . .
N00H N 0.6297(3) 0.4916(2) 0.62218(10) 0.0445(8) Uani 1 1 d . . . . .
C00I C 0.3531(3) 0.3411(3) 0.38414(10) 0.0351(7) Uani 1 1 d . . . . .
C00J C 0.5926(3) 0.4478(3) 0.59025(11) 0.0393(8) Uani 1 1 d . . . . .
C00K C 0.5427(3) 0.7579(3) 0.62365(10) 0.0351(7) Uani 1 1 d . . . . .
C00L C 0.7870(3) 0.3083(3) 0.43909(11) 0.0386(8) Uani 1 1 d . . . . .
C00M C 0.4627(3) 0.8093(3) 0.62653(10) 0.0364(8) Uani 1 1 d . . . . .
C00N C 0.3161(3) 0.2769(3) 0.35849(10) 0.0363(8) Uani 1 1 d . . . . .
C00O C 0.3062(3) 0.4253(3) 0.39786(10) 0.0362(8) Uani 1 1 d . . . . .
C00P C 0.3879(3) 0.2136(3) 0.35092(10) 0.0375(8) Uani 1 1 d . . . . .
C00Q C 0.8609(3) 0.3511(3) 0.46205(12) 0.0391(8) Uani 1 1 d . . . . .
C00R C 0.4674(3) 0.2444(2) 0.37279(10) 0.0358(8) Uani 1 1 d . . . . .
C00S C 0.3144(3) 0.7387(3) 0.63913(11) 0.0377(8) Uani 1 1 d . . . . .
C00T C 0.7128(3) 0.2700(3) 0.46227(11) 0.0382(8) Uani 1 1 d . . . . .
C00U C 0.6288(3) 0.8653(3) 0.66597(11) 0.0407(8) Uani 1 1 d . . . . .
H00U H 0.684768 0.884975 0.679189 0.049 Uiso 1 1 calc R U . . .
C00V C 0.6221(3) 0.4840(3) 0.54742(11) 0.0381(8) Uani 1 1 d . . . . .
C00W C 0.3633(3) 0.7812(3) 0.56347(11) 0.0370(8) Uani 1 1 d . . . . .
C00X C 0.2138(3) 0.7016(3) 0.57504(11) 0.0356(7) Uani 1 1 d . . . . .
C00Y C 0.1337(3) 0.6605(3) 0.55754(12) 0.0403(8) Uani 1 1 d . . . . .
C00Z C 0.2776(3) 0.7429(3) 0.54626(11) 0.0370(8) Uani 1 1 d . . . . .
C010 C 0.2198(3) 0.2804(3) 0.34070(12) 0.0418(8) Uani 1 1 d . . . . .
H01A H 0.178424 0.242395 0.358602 0.050 Uiso 1 1 calc R U . . .
H01B H 0.218941 0.257917 0.310183 0.050 Uiso 1 1 calc R U . . .
C011 C 0.9331(3) 0.3928(3) 0.43873(13) 0.0441(9) Uani 1 1 d . . . . .
C012 C 0.3611(3) 0.5136(2) 0.44879(10) 0.0348(7) Uani 1 1 d . . . . .
C013 C 0.3625(3) 0.5324(2) 0.53248(10) 0.0351(7) Uani 1 1 d . . . . .
C014 C 0.3926(3) 0.5600(2) 0.48795(11) 0.0366(8) Uani 1 1 d . . . . .
C015 C 0.4485(3) 0.6306(3) 0.48094(11) 0.0403(8) Uani 1 1 d . . . . .
H015 H 0.472864 0.660594 0.505791 0.048 Uiso 1 1 calc R U . . .
C016 C 0.6257(3) 0.7843(3) 0.64397(10) 0.0361(8) Uani 1 1 d . . . . .
C017 C 0.6905(3) 0.7135(3) 0.63762(10) 0.0364(8) Uani 1 1 d . . . . .
C018 C 0.3935(3) 0.1348(3) 0.32666(11) 0.0417(9) Uani 1 1 d . . . . .
H018 H 0.340173 0.111465 0.312465 0.050 Uiso 1 1 calc R U . . .
C019 C 0.7168(3) 0.2690(3) 0.50940(11) 0.0406(8) Uani 1 1 d . . . . .
H019 H 0.669273 0.240000 0.525493 0.049 Uiso 1 1 calc R U . . .
C01A C 0.2027(3) 0.4179(3) 0.38641(11) 0.0413(8) Uani 1 1 d . . . . .
H01C H 0.171182 0.381915 0.409150 0.050 Uiso 1 1 calc R U . . .
H01D H 0.174765 0.478000 0.386698 0.050 Uiso 1 1 calc R U . . .
C01B C 0.5883(3) 0.4466(2) 0.50667(11) 0.0357(7) Uani 1 1 d . . . . .
C01C C 0.3089(3) 0.4897(3) 0.61556(10) 0.0373(8) Uani 1 1 d . . . . .
C01D C 0.7111(3) 0.2690(3) 0.37061(11) 0.0406(8) Uani 1 1 d . . . . .
H01E H 0.711598 0.265640 0.339502 0.049 Uiso 1 1 calc R U . . .
C01E C 0.3278(3) 0.4984(3) 0.69340(10) 0.0439(9) Uani 1 1 d . . . . .
H01F H 0.335663 0.563712 0.691502 0.053 Uiso 1 1 calc R U . . .
H01I H 0.389840 0.470581 0.695184 0.053 Uiso 1 1 calc R U . . .
C01F C 0.4770(3) 0.0919(3) 0.32371(12) 0.0444(9) Uani 1 1 d . . . . .
H01J H 0.481417 0.038764 0.306971 0.053 Uiso 1 1 calc R U . . .
C01G C 0.7472(3) 0.5359(3) 0.42026(12) 0.0399(8) Uani 1 1 d . . . . .
H01G H 0.806487 0.562759 0.417611 0.048 Uiso 1 1 calc R U . . .
C01H C 0.5233(3) 0.3820(3) 0.51115(12) 0.0403(8) Uani 1 1 d . . . . .
H01H H 0.496119 0.358122 0.485336 0.048 Uiso 1 1 calc R U . . .
C01I C 0.3846(3) 0.5492(2) 0.40487(11) 0.0359(8) Uani 1 1 d . . . . .
C01J C 0.8605(3) 0.3521(3) 0.50845(12) 0.0406(8) Uani 1 1 d . . . . .
C01K C 0.5561(3) 0.1250(3) 0.34499(11) 0.0419(9) Uani 1 1 d . . . . .
H01K H 0.613207 0.094138 0.341935 0.050 Uiso 1 1 calc R U . . .
C01L C 0.6354(3) 0.2363(3) 0.39352(11) 0.0371(8) Uani 1 1 d . . . . .
C01M C 0.1666(3) 0.6618(3) 0.64826(12) 0.0418(9) Uani 1 1 d . . . . .
H01M H 0.177047 0.662464 0.679025 0.050 Uiso 1 1 calc R U . . .
C01N C 0.2713(3) 0.4745(3) 0.73254(12) 0.0476(10) Uani 1 1 d . . . . .
H01L H 0.251126 0.411777 0.730581 0.057 Uiso 1 1 calc R U . . .
H01N H 0.308590 0.481829 0.759565 0.057 Uiso 1 1 calc R U . . .
C01O C 0.6114(3) 0.4747(3) 0.38882(11) 0.0399(8) Uani 1 1 d . . . . .
H01O H 0.575620 0.461605 0.363488 0.048 Uiso 1 1 calc R U . . .
C01P C 0.6373(3) 0.2364(3) 0.43930(11) 0.0390(8) Uani 1 1 d . . . . .
H01P H 0.585957 0.213035 0.455067 0.047 Uiso 1 1 calc R U . . .
C01Q C 0.6461(3) 0.6505(3) 0.61399(10) 0.0378(8) Uani 1 1 d . . . . .
C01R C 0.6969(3) 0.5155(3) 0.38344(11) 0.0392(8) Uani 1 1 d . . . . .
C01S C 0.5502(3) 0.9164(3) 0.66838(11) 0.0402(8) Uani 1 1 d . . . . .
H01S H 0.552308 0.971691 0.683405 0.048 Uiso 1 1 calc R U . . .
C01T C 0.4417(3) 0.6268(3) 0.40087(11) 0.0411(8) Uani 1 1 d . . . . .
H01T H 0.456307 0.651441 0.373033 0.049 Uiso 1 1 calc R U . . .
C01U C 0.4932(3) 0.3477(3) 0.55305(12) 0.0447(9) Uani 1 1 d . . . . .
H01U H 0.446609 0.303034 0.553413 0.054 Uiso 1 1 calc R U . . .
C01V C 0.2864(3) 0.4781(3) 0.53860(11) 0.0391(8) Uani 1 1 d . . . . .
H01V H 0.254009 0.454989 0.513990 0.047 Uiso 1 1 calc R U . . .
C01W C 0.5531(3) 0.2011(3) 0.37024(10) 0.0376(8) Uani 1 1 d . . . . .
C01X C 0.4673(3) 0.8888(3) 0.64921(11) 0.0392(8) Uani 1 1 d . . . . .
H01X H 0.413555 0.924928 0.651743 0.047 Uiso 1 1 calc R U . . .
C01Y C 0.4734(3) 0.6631(3) 0.43811(12) 0.0431(9) Uani 1 1 d . . . . .
H01Y H 0.514228 0.712512 0.436158 0.052 Uiso 1 1 calc R U . . .
C01Z C 0.2589(3) 0.7471(3) 0.50204(12) 0.0406(8) Uani 1 1 d . . . . .
H01Z H 0.300606 0.777057 0.482990 0.049 Uiso 1 1 calc R U . . .
C020 C 0.7115(3) 0.5172(3) 0.46091(11) 0.0376(8) Uani 1 1 d . . . . .
H020 H 0.744669 0.533013 0.486656 0.045 Uiso 1 1 calc R U . . .
C021 C 0.2288(3) 0.7003(3) 0.62071(11) 0.0375(8) Uani 1 1 d . . . . .
C022 C 0.2577(3) 0.4575(3) 0.58031(11) 0.0415(9) Uani 1 1 d . . . . .
H022 H 0.204085 0.422095 0.584989 0.050 Uiso 1 1 calc R U . . .
C023 C 0.0710(3) 0.6201(3) 0.58723(13) 0.0445(9) Uani 1 1 d . . . . .
H023 H 0.016824 0.591933 0.576290 0.053 Uiso 1 1 calc R U . . .
C024 C 0.1862(3) 0.3756(3) 0.34185(12) 0.0435(9) Uani 1 1 d . . . . .
H02X H 0.119196 0.377248 0.335013 0.052 Uiso 1 1 calc R U . . .
H02Y H 0.219125 0.410424 0.319101 0.052 Uiso 1 1 calc R U . . .
C025 C 0.5278(3) 0.3759(3) 0.59155(12) 0.0447(9) Uani 1 1 d . . . . .
H025 H 0.509989 0.349113 0.618491 0.054 Uiso 1 1 calc R U . . .
C026 C 0.3846(3) 0.5424(3) 0.60711(11) 0.0371(8) Uani 1 1 d . . . . .
H026 H 0.419780 0.564087 0.631171 0.045 Uiso 1 1 calc R U . . .
C027 C 0.6253(3) 0.4746(3) 0.46403(11) 0.0364(8) Uani 1 1 d . . . . .
C028 C 0.0873(3) 0.6211(3) 0.63118(13) 0.0442(9) Uani 1 1 d . . . . .
H028 H 0.044216 0.593745 0.650511 0.053 Uiso 1 1 calc R U . . .
C029 C 0.7867(3) 0.3068(3) 0.39235(12) 0.0411(8) Uani 1 1 d . . . . .
C02A C 1.0002(3) 0.4387(3) 0.50721(14) 0.0498(10) Uani 1 1 d . . . . .
H02Z H 1.047958 0.468974 0.522632 0.060 Uiso 1 1 calc R U . . .
C02B C 0.7872(3) 0.3089(3) 0.53125(11) 0.0436(9) Uani 1 1 d . . . . .
H02 H 0.787719 0.307874 0.562404 0.052 Uiso 1 1 calc R U . . .
C02C C 0.1180(3) 0.6648(3) 0.51168(13) 0.0441(9) Uani 1 1 d . . . . .
H02C H 0.064485 0.637603 0.499517 0.053 Uiso 1 1 calc R U . . .
C02D C 1.0016(3) 0.4378(3) 0.46231(15) 0.0527(10) Uani 1 1 d . . . . .
H1 H 1.049591 0.467920 0.447039 0.063 Uiso 1 1 calc R U . . .
C02E C 0.1277(3) 0.5060(3) 0.76517(12) 0.0526(11) Uani 1 1 d . . . . .
H2 H 0.158905 0.484035 0.791956 0.063 Uiso 1 1 calc R U . . .
H H 0.088177 0.457763 0.753443 0.063 Uiso 1 1 calc R U . . .
C02F C 0.6838(3) 0.5616(3) 0.60095(11) 0.0416(9) Uani 1 1 d . . . . .
C02G C 0.9312(3) 0.3969(3) 0.53047(13) 0.0465(9) Uani 1 1 d . . . . .
H3 H 0.931612 0.398450 0.561610 0.056 Uiso 1 1 calc R U . . .
C02H C 0.9311(3) 0.3881(3) 0.39193(14) 0.0484(10) Uani 1 1 d . . . . .
H4 H 0.979976 0.414946 0.375795 0.058 Uiso 1 1 calc R U . . .
C02I C 0.7864(3) 0.7019(3) 0.65493(13) 0.0453(9) Uani 1 1 d D . . . .
H02A H 0.791085 0.728163 0.684619 0.054 Uiso 0.799(10) 1 calc R U P A 1
H02B H 0.831177 0.732721 0.635587 0.054 Uiso 0.799(10) 1 calc R U P A 1
H02D H 0.785312 0.676190 0.684821 0.054 Uiso 0.201(10) 1 calc R U P A 2
H02E H 0.819592 0.759475 0.655836 0.054 Uiso 0.201(10) 1 calc R U P A 2
C02J C 0.1789(3) 0.7075(3) 0.48495(11) 0.0455(9) Uani 1 1 d . . . . .
H02J H 0.167037 0.710428 0.454346 0.055 Uiso 1 1 calc R U . . .
C02K C 0.0694(3) 0.5856(4) 0.77592(12) 0.0595(13) Uani 1 1 d . . . . .
H5 H 0.029553 0.572012 0.801469 0.071 Uiso 1 1 calc R U . . .
HA H 0.110138 0.636062 0.783930 0.071 Uiso 1 1 calc R U . . .
C02L C 0.8932(4) 0.4652(4) 0.23869(13) 0.0640(14) Uani 1 1 d . . . . .
H02F H 0.938836 0.507362 0.251096 0.077 Uiso 1 1 calc R U . . .
H02G H 0.870817 0.489251 0.210391 0.077 Uiso 1 1 calc R U . . .
C02M C 0.6893(4) 0.5139(4) 0.30502(12) 0.0597(13) Uani 1 1 d . . . . .
H02H H 0.634431 0.552519 0.300891 0.072 Uiso 1 1 calc R U . . .
H02I H 0.668500 0.451208 0.305953 0.072 Uiso 1 1 calc R U . . .
C02N C 0.8622(3) 0.3469(3) 0.36976(13) 0.0462(9) Uani 1 1 d . . . . .
H6 H 0.864266 0.344642 0.338636 0.055 Uiso 1 1 calc R U . . .
C02O C 0.8091(4) 0.6034(3) 0.65686(15) 0.0412(13) Uani 0.799(10) 1 d D . P A 1
H02K H 0.875685 0.595676 0.663663 0.049 Uiso 0.799(10) 1 calc R U P A 1
H02L H 0.772820 0.575228 0.680635 0.049 Uiso 0.799(10) 1 calc R U P A 1
C02P C 1.0106(4) 0.2581(5) 0.26747(18) 0.0791(17) Uani 1 1 d . . . . .
H02M H 1.056010 0.252039 0.243769 0.119 Uiso 1 1 calc R U . . .
H02N H 0.957064 0.219964 0.261386 0.119 Uiso 1 1 calc R U . . .
H02O H 1.038995 0.240235 0.295302 0.119 Uiso 1 1 calc R U . . .
C02Q C 0.7872(4) 0.5585(4) 0.61397(14) 0.0560(12) Uani 1 1 d D . . . .
H02P H 0.806904 0.495576 0.615801 0.067 Uiso 0.799(10) 1 calc R U P A 1
H02Q H 0.824066 0.587135 0.590503 0.067 Uiso 0.799(10) 1 calc R U P A 1
H02R H 0.792677 0.520716 0.640423 0.067 Uiso 0.201(10) 1 calc R U P A 2
H02S H 0.821196 0.528039 0.590108 0.067 Uiso 0.201(10) 1 calc R U P A 2
C02R C 0.9371(4) 0.3771(4) 0.23179(13) 0.0678(15) Uani 1 1 d . . . . .
H02T H 0.889321 0.333241 0.223129 0.081 Uiso 1 1 calc R U . . .
H02U H 0.983077 0.381200 0.207794 0.081 Uiso 1 1 calc R U . . .
C02S C 0.7577(4) 0.5276(4) 0.26838(14) 0.0675(15) Uani 1 1 d . . . . .
H02V H 0.724758 0.532102 0.239983 0.081 Uiso 1 1 calc R U . . .
H02W H 0.792951 0.583173 0.273128 0.081 Uiso 1 1 calc R U . . .
C02T C -0.0279(5) 0.6924(5) 0.74722(19) 0.088(2) Uani 1 1 d . . . . .
H7 H -0.060282 0.710617 0.720446 0.132 Uiso 1 1 calc R U . . .
HB H 0.019529 0.736649 0.754538 0.132 Uiso 1 1 calc R U . . .
HC H -0.072361 0.687904 0.771398 0.132 Uiso 1 1 calc R U . . .
C1 C 0.8327(15) 0.6380(14) 0.6226(6) 0.065(9) Uani 0.201(10) 1 d D . P A 2
H1A H 0.841031 0.669820 0.594406 0.077 Uiso 0.201(10) 1 calc R U P A 2
H1B H 0.895244 0.623734 0.633880 0.077 Uiso 0.201(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00W 1.213(4) . ?
O002 C00S 1.207(4) . ?
O003 C01R 1.359(4) . ?
O003 C02M 1.424(5) . ?
O004 C01C 1.356(4) . ?
O004 C01E 1.431(4) . ?
O005 C02K 1.390(5) . ?
O005 C02T 1.401(7) . ?
O006 C01N 1.404(5) . ?
O006 C02E 1.404(5) . ?
N007 C00M 1.439(5) . ?
N007 C00S 1.403(5) . ?
N007 C00W 1.406(4) . ?
O008 C02L 1.413(5) . ?
O008 C02S 1.406(6) . ?
N009 H009 0.8800 . ?
N009 C00K 1.366(5) . ?
N009 C01Q 1.382(5) . ?
N00A C00O 1.468(4) . ?
N00A C012 1.290(5) . ?
N00B C00V 1.298(5) . ?
N00B C02F 1.463(4) . ?
N00C H00C 0.8800 . ?
N00C C00I 1.377(5) . ?
N00C C00R 1.382(4) . ?
N00D C00O 1.475(5) . ?
N00D C01I 1.281(5) . ?
N00E C01O 1.337(5) . ?
N00E C027 1.335(4) . ?
N00F C013 1.341(4) . ?
N00F C026 1.335(4) . ?
O00G C02P 1.432(7) . ?
O00G C02R 1.401(6) . ?
N00H C00J 1.292(5) . ?
N00H C02F 1.462(5) . ?
C00I C00N 1.352(5) . ?
C00I C00O 1.496(5) . ?
C00J C00V 1.478(5) . ?
C00J C025 1.430(6) . ?
C00K C00M 1.393(5) . ?
C00K C016 1.405(5) . ?
C00L C00Q 1.429(5) . ?
C00L C00T 1.407(5) . ?
C00L C029 1.425(5) . ?
C00M C01X 1.383(5) . ?
C00N C00P 1.427(5) . ?
C00N C010 1.493(5) . ?
C00O C01A 1.538(6) . ?
C00P C00R 1.405(5) . ?
C00P C018 1.400(5) . ?
C00Q C011 1.409(5) . ?
C00Q C01J 1.415(5) . ?
C00R C01W 1.399(5) . ?
C00S C021 1.476(5) . ?
C00T C019 1.438(5) . ?
C00T C01P 1.391(5) . ?
C00U H00U 0.9500 . ?
C00U C016 1.392(5) . ?
C00U C01S 1.373(6) . ?
C00V C01B 1.448(5) . ?
C00W C00Z 1.462(5) . ?
C00X C00Y 1.416(5) . ?
C00X C00Z 1.415(5) . ?
C00X C021 1.409(5) . ?
C00Y C023 1.417(6) . ?
C00Y C02C 1.418(5) . ?
C00Z C01Z 1.377(5) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C024 1.513(6) . ?
C011 C02D 1.398(6) . ?
C011 C02H 1.429(6) . ?
C012 C014 1.456(5) . ?
C012 C01I 1.482(5) . ?
C013 C014 1.485(5) . ?
C013 C01V 1.382(5) . ?
C014 C015 1.350(5) . ?
C015 H015 0.9500 . ?
C015 C01Y 1.441(5) . ?
C016 C017 1.430(5) . ?
C017 C01Q 1.352(5) . ?
C017 C02I 1.492(6) . ?
C018 H018 0.9500 . ?
C018 C01F 1.370(6) . ?
C019 H019 0.9500 . ?
C019 C02B 1.355(6) . ?
C01A H01C 0.9900 . ?
C01A H01D 0.9900 . ?
C01A C024 1.519(5) . ?
C01B C01H 1.358(5) . ?
C01B C027 1.467(5) . ?
C01C C022 1.391(5) . ?
C01C C026 1.375(5) . ?
C01D H01E 0.9500 . ?
C01D C01L 1.388(5) . ?
C01D C029 1.398(6) . ?
C01E H01F 0.9900 . ?
C01E H01I 0.9900 . ?
C01E C01N 1.489(5) . ?
C01F H01J 0.9500 . ?
C01F C01K 1.405(6) . ?
C01G H01G 0.9500 . ?
C01G C01R 1.372(5) . ?
C01G C020 1.372(5) . ?
C01H H01H 0.9500 . ?
C01H C01U 1.445(5) . ?
C01I C01T 1.434(5) . ?
C01J C02B 1.423(6) . ?
C01J C02G 1.394(6) . ?
C01K H01K 0.9500 . ?
C01K C01W 1.381(5) . ?
C01L C01P 1.396(5) . ?
C01L C01W 1.481(5) . ?
C01M H01M 0.9500 . ?
C01M C021 1.359(5) . ?
C01M C028 1.400(6) . ?
C01N H01L 0.9900 . ?
C01N H01N 0.9900 . ?
C01O H01O 0.9500 . ?
C01O C01R 1.387(6) . ?
C01P H01P 0.9500 . ?
C01Q C02F 1.499(6) . ?
C01S H01S 0.9500 . ?
C01S C01X 1.395(5) . ?
C01T H01T 0.9500 . ?
C01T C01Y 1.341(5) . ?
C01U H01U 0.9500 . ?
C01U C025 1.344(6) . ?
C01V H01V 0.9500 . ?
C01V C022 1.373(5) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C02J 1.400(6) . ?
C020 H020 0.9500 . ?
C020 C027 1.402(5) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C028 1.361(5) . ?
C024 H02X 0.9900 . ?
C024 H02Y 0.9900 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C028 H028 0.9500 . ?
C029 C02N 1.423(6) . ?
C02A H02Z 0.9500 . ?
C02A C02D 1.370(6) . ?
C02A C02G 1.376(6) . ?
C02B H02 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02J 1.360(6) . ?
C02D H1 0.9500 . ?
C02E H2 0.9900 . ?
C02E H 0.9900 . ?
C02E C02K 1.499(7) . ?
C02F C02Q 1.545(6) . ?
C02G H3 0.9500 . ?
C02H H4 0.9500 . ?
C02H C02N 1.353(6) . ?
C02I H02A 0.9900 . ?
C02I H02B 0.9900 . ?
C02I H02D 0.9900 . ?
C02I H02E 0.9900 . ?
C02I C02O 1.517(6) . ?
C02I C1 1.530(18) . ?
C02J H02J 0.9500 . ?
C02K H5 0.9900 . ?
C02K HA 0.9900 . ?
C02L H02F 0.9900 . ?
C02L H02G 0.9900 . ?
C02L C02R 1.483(8) . ?
C02M H02H 0.9900 . ?
C02M H02I 0.9900 . ?
C02M C02S 1.505(6) . ?
C02N H6 0.9500 . ?
C02O H02K 0.9900 . ?
C02O H02L 0.9900 . ?
C02O C02Q 1.506(6) . ?
C02P H02M 0.9800 . ?
C02P H02N 0.9800 . ?
C02P H02O 0.9800 . ?
C02Q H02P 0.9900 . ?
C02Q H02Q 0.9900 . ?
C02Q H02R 0.9900 . ?
C02Q H02S 0.9900 . ?
C02Q C1 1.39(2) . ?
C02R H02T 0.9900 . ?
C02R H02U 0.9900 . ?
C02S H02V 0.9900 . ?
C02S H02W 0.9900 . ?
C02T H7 0.9800 . ?
C02T HB 0.9800 . ?
C02T HC 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01R O003 C02M 118.7(4) . . ?
C01C O004 C01E 118.3(3) . . ?
C02K O005 C02T 111.4(4) . . ?
C02E O006 C01N 113.5(3) . . ?
C00S N007 C00M 116.7(3) . . ?
C00S N007 C00W 125.4(3) . . ?
C00W N007 C00M 117.8(3) . . ?
C02S O008 C02L 113.0(4) . . ?
C00K N009 H009 126.2 . . ?
C00K N009 C01Q 107.7(3) . . ?
C01Q N009 H009 126.2 . . ?
C012 N00A C00O 105.0(3) . . ?
C00V N00B C02F 105.2(3) . . ?
C00I N00C H00C 126.2 . . ?
C00I N00C C00R 107.7(3) . . ?
C00R N00C H00C 126.2 . . ?
C01I N00D C00O 105.1(3) . . ?
C027 N00E C01O 119.0(3) . . ?
C026 N00F C013 118.7(3) . . ?
C02R O00G C02P 111.9(4) . . ?
C00J N00H C02F 104.8(3) . . ?
N00C C00I C00O 122.8(3) . . ?
C00N C00I N00C 111.0(3) . . ?
C00N C00I C00O 126.0(4) . . ?
N00H C00J C00V 111.0(4) . . ?
N00H C00J C025 129.5(3) . . ?
C025 C00J C00V 119.5(3) . . ?
N009 C00K C00M 130.0(3) . . ?
N009 C00K C016 108.4(3) . . ?
C00M C00K C016 121.5(3) . . ?
C00T C00L C00Q 120.4(3) . . ?
C00T C00L C029 119.6(4) . . ?
C029 C00L C00Q 120.0(4) . . ?
C00K C00M N007 120.1(3) . . ?
C01X C00M N007 121.6(4) . . ?
C01X C00M C00K 118.2(3) . . ?
C00I C00N C00P 106.4(3) . . ?
C00I C00N C010 123.6(4) . . ?
C00P C00N C010 129.9(3) . . ?
N00A C00O N00D 108.5(3) . . ?
N00A C00O C00I 111.1(3) . . ?
N00A C00O C01A 109.1(3) . . ?
N00D C00O C00I 108.2(3) . . ?
N00D C00O C01A 111.7(3) . . ?
C00I C00O C01A 108.3(3) . . ?
C00R C00P C00N 107.3(3) . . ?
C018 C00P C00N 133.8(4) . . ?
C018 C00P C00R 118.9(4) . . ?
C011 C00Q C00L 120.3(3) . . ?
C011 C00Q C01J 120.2(4) . . ?
C01J C00Q C00L 119.5(4) . . ?
N00C C00R C00P 107.6(3) . . ?
N00C C00R C01W 129.4(3) . . ?
C01W C00R C00P 122.8(3) . . ?
O002 C00S N007 120.3(4) . . ?
O002 C00S C021 123.2(4) . . ?
N007 C00S C021 116.5(3) . . ?
C00L C00T C019 118.4(4) . . ?
C01P C00T C00L 119.5(3) . . ?
C01P C00T C019 122.1(4) . . ?
C016 C00U H00U 120.3 . . ?
C01S C00U H00U 120.3 . . ?
C01S C00U C016 119.3(4) . . ?
N00B C00V C00J 109.9(3) . . ?
N00B C00V C01B 128.8(3) . . ?
C01B C00V C00J 121.2(4) . . ?
O001 C00W N007 119.6(3) . . ?
O001 C00W C00Z 123.6(3) . . ?
N007 C00W C00Z 116.8(3) . . ?
C00Z C00X C00Y 119.3(3) . . ?
C021 C00X C00Y 119.4(3) . . ?
C021 C00X C00Z 121.3(3) . . ?
C00X C00Y C023 117.9(3) . . ?
C00X C00Y C02C 118.8(4) . . ?
C023 C00Y C02C 123.2(4) . . ?
C00X C00Z C00W 120.1(3) . . ?
C01Z C00Z C00W 119.9(3) . . ?
C01Z C00Z C00X 120.0(4) . . ?
C00N C010 H01A 109.9 . . ?
C00N C010 H01B 109.9 . . ?
C00N C010 C024 108.8(3) . . ?
H01A C010 H01B 108.3 . . ?
C024 C010 H01A 109.9 . . ?
C024 C010 H01B 109.9 . . ?
C00Q C011 C02H 117.9(4) . . ?
C02D C011 C00Q 118.6(4) . . ?
C02D C011 C02H 123.5(4) . . ?
N00A C012 C014 129.7(3) . . ?
N00A C012 C01I 110.5(3) . . ?
C014 C012 C01I 119.8(3) . . ?
N00F C013 C014 117.1(3) . . ?
N00F C013 C01V 121.5(3) . . ?
C01V C013 C014 121.4(3) . . ?
C012 C014 C013 121.6(3) . . ?
C015 C014 C012 115.7(3) . . ?
C015 C014 C013 122.7(3) . . ?
C014 C015 H015 118.0 . . ?
C014 C015 C01Y 124.1(3) . . ?
C01Y C015 H015 118.0 . . ?
C00K C016 C017 106.7(3) . . ?
C00U C016 C00K 119.2(4) . . ?
C00U C016 C017 134.1(4) . . ?
C016 C017 C02I 130.2(3) . . ?
C01Q C017 C016 106.4(3) . . ?
C01Q C017 C02I 123.2(4) . . ?
C00P C018 H018 120.5 . . ?
C01F C018 C00P 119.0(4) . . ?
C01F C018 H018 120.5 . . ?
C00T C019 H019 119.4 . . ?
C02B C019 C00T 121.2(4) . . ?
C02B C019 H019 119.4 . . ?
C00O C01A H01C 109.1 . . ?
C00O C01A H01D 109.1 . . ?
H01C C01A H01D 107.8 . . ?
C024 C01A C00O 112.7(3) . . ?
C024 C01A H01C 109.1 . . ?
C024 C01A H01D 109.1 . . ?
C00V C01B C027 121.8(3) . . ?
C01H C01B C00V 115.1(3) . . ?
C01H C01B C027 123.1(3) . . ?
O004 C01C C022 116.1(4) . . ?
O004 C01C C026 125.4(3) . . ?
C026 C01C C022 118.6(3) . . ?
C01L C01D H01E 119.3 . . ?
C01L C01D C029 121.4(3) . . ?
C029 C01D H01E 119.3 . . ?
O004 C01E H01F 110.4 . . ?
O004 C01E H01I 110.4 . . ?
O004 C01E C01N 106.5(4) . . ?
H01F C01E H01I 108.6 . . ?
C01N C01E H01F 110.4 . . ?
C01N C01E H01I 110.4 . . ?
C018 C01F H01J 119.4 . . ?
C018 C01F C01K 121.2(4) . . ?
C01K C01F H01J 119.4 . . ?
C01R C01G H01G 120.2 . . ?
C020 C01G H01G 120.2 . . ?
C020 C01G C01R 119.7(4) . . ?
C01B C01H H01H 118.2 . . ?
C01B C01H C01U 123.6(4) . . ?
C01U C01H H01H 118.2 . . ?
N00D C01I C012 110.8(3) . . ?
N00D C01I C01T 129.0(3) . . ?
C01T C01I C012 120.2(3) . . ?
C00Q C01J C02B 119.1(4) . . ?
C02G C01J C00Q 119.0(4) . . ?
C02G C01J C02B 121.9(4) . . ?
C01F C01K H01K 119.2 . . ?
C01W C01K C01F 121.7(4) . . ?
C01W C01K H01K 119.2 . . ?
C01D C01L C01P 119.2(4) . . ?
C01D C01L C01W 121.1(3) . . ?
C01P C01L C01W 119.7(3) . . ?
C021 C01M H01M 120.1 . . ?
C021 C01M C028 119.8(3) . . ?
C028 C01M H01M 120.1 . . ?
O006 C01N C01E 108.2(3) . . ?
O006 C01N H01L 110.1 . . ?
O006 C01N H01N 110.1 . . ?
C01E C01N H01L 110.1 . . ?
C01E C01N H01N 110.1 . . ?
H01L C01N H01N 108.4 . . ?
N00E C01O H01O 118.6 . . ?
N00E C01O C01R 122.8(3) . . ?
C01R C01O H01O 118.6 . . ?
C00T C01P C01L 121.3(4) . . ?
C00T C01P H01P 119.4 . . ?
C01L C01P H01P 119.4 . . ?
N009 C01Q C02F 122.7(3) . . ?
C017 C01Q N009 110.8(4) . . ?
C017 C01Q C02F 126.5(4) . . ?
O003 C01R C01G 116.2(4) . . ?
O003 C01R C01O 125.6(3) . . ?
C01G C01R C01O 118.2(3) . . ?
C00U C01S H01S 119.3 . . ?
C00U C01S C01X 121.3(4) . . ?
C01X C01S H01S 119.3 . . ?
C01I C01T H01T 121.4 . . ?
C01Y C01T C01I 117.1(3) . . ?
C01Y C01T H01T 121.4 . . ?
C01H C01U H01U 118.4 . . ?
C025 C01U C01H 123.2(4) . . ?
C025 C01U H01U 118.4 . . ?
C013 C01V H01V 120.1 . . ?
C022 C01V C013 119.9(3) . . ?
C022 C01V H01V 120.1 . . ?
C00R C01W C01L 121.0(3) . . ?
C01K C01W C00R 116.4(4) . . ?
C01K C01W C01L 122.5(4) . . ?
C00M C01X C01S 120.5(4) . . ?
C00M C01X H01X 119.7 . . ?
C01S C01X H01X 119.7 . . ?
C015 C01Y H01Y 118.5 . . ?
C01T C01Y C015 122.9(4) . . ?
C01T C01Y H01Y 118.5 . . ?
C00Z C01Z H01Z 119.8 . . ?
C00Z C01Z C02J 120.4(4) . . ?
C02J C01Z H01Z 119.8 . . ?
C01G C020 H020 120.4 . . ?
C01G C020 C027 119.2(3) . . ?
C027 C020 H020 120.4 . . ?
C00X C021 C00S 119.9(3) . . ?
C01M C021 C00S 119.0(3) . . ?
C01M C021 C00X 121.0(4) . . ?
C01C C022 H022 120.8 . . ?
C01V C022 C01C 118.5(4) . . ?
C01V C022 H022 120.8 . . ?
C00Y C023 H023 119.5 . . ?
C028 C023 C00Y 121.0(4) . . ?
C028 C023 H023 119.5 . . ?
C010 C024 C01A 111.5(3) . . ?
C010 C024 H02X 109.3 . . ?
C010 C024 H02Y 109.3 . . ?
C01A C024 H02X 109.3 . . ?
C01A C024 H02Y 109.3 . . ?
H02X C024 H02Y 108.0 . . ?
C00J C025 H025 121.4 . . ?
C01U C025 C00J 117.2(3) . . ?
C01U C025 H025 121.4 . . ?
N00F C026 C01C 122.9(3) . . ?
N00F C026 H026 118.6 . . ?
C01C C026 H026 118.6 . . ?
N00E C027 C01B 117.9(4) . . ?
N00E C027 C020 121.0(3) . . ?
C020 C027 C01B 120.9(3) . . ?
C01M C028 H028 119.6 . . ?
C023 C028 C01M 120.8(4) . . ?
C023 C028 H028 119.6 . . ?
C01D C029 C00L 118.9(4) . . ?
C01D C029 C02N 122.7(3) . . ?
C02N C029 C00L 118.4(4) . . ?
C02D C02A H02Z 119.3 . . ?
C02D C02A C02G 121.4(4) . . ?
C02G C02A H02Z 119.3 . . ?
C019 C02B C01J 121.3(3) . . ?
C019 C02B H02 119.4 . . ?
C01J C02B H02 119.4 . . ?
C00Y C02C H02C 119.7 . . ?
C02J C02C C00Y 120.7(4) . . ?
C02J C02C H02C 119.7 . . ?
C011 C02D H1 119.7 . . ?
C02A C02D C011 120.6(4) . . ?
C02A C02D H1 119.7 . . ?
O006 C02E H2 110.0 . . ?
O006 C02E H 110.0 . . ?
O006 C02E C02K 108.5(4) . . ?
H2 C02E H 108.4 . . ?
C02K C02E H2 110.0 . . ?
C02K C02E H 110.0 . . ?
N00B C02F C01Q 109.1(3) . . ?
N00B C02F C02Q 108.8(3) . . ?
N00H C02F N00B 109.1(3) . . ?
N00H C02F C01Q 109.3(3) . . ?
N00H C02F C02Q 112.4(4) . . ?
C01Q C02F C02Q 108.0(4) . . ?
C01J C02G H3 119.9 . . ?
C02A C02G C01J 120.2(4) . . ?
C02A C02G H3 119.9 . . ?
C011 C02H H4 118.8 . . ?
C02N C02H C011 122.4(4) . . ?
C02N C02H H4 118.8 . . ?
C017 C02I H02A 109.9 . . ?
C017 C02I H02B 109.9 . . ?
C017 C02I H02D 110.9 . . ?
C017 C02I H02E 110.9 . . ?
C017 C02I C02O 109.1(4) . . ?
C017 C02I C1 104.5(8) . . ?
H02A C02I H02B 108.3 . . ?
H02D C02I H02E 108.9 . . ?
C02O C02I H02A 109.9 . . ?
C02O C02I H02B 109.9 . . ?
C1 C02I H02D 110.9 . . ?
C1 C02I H02E 110.9 . . ?
C01Z C02J H02J 119.6 . . ?
C02C C02J C01Z 120.7(3) . . ?
C02C C02J H02J 119.6 . . ?
O005 C02K C02E 111.0(3) . . ?
O005 C02K H5 109.4 . . ?
O005 C02K HA 109.4 . . ?
C02E C02K H5 109.4 . . ?
C02E C02K HA 109.4 . . ?
H5 C02K HA 108.0 . . ?
O008 C02L H02F 110.0 . . ?
O008 C02L H02G 110.0 . . ?
O008 C02L C02R 108.3(5) . . ?
H02F C02L H02G 108.4 . . ?
C02R C02L H02F 110.0 . . ?
C02R C02L H02G 110.0 . . ?
O003 C02M H02H 110.5 . . ?
O003 C02M H02I 110.5 . . ?
O003 C02M C02S 106.2(4) . . ?
H02H C02M H02I 108.7 . . ?
C02S C02M H02H 110.5 . . ?
C02S C02M H02I 110.5 . . ?
C029 C02N H6 119.5 . . ?
C02H C02N C029 121.0(4) . . ?
C02H C02N H6 119.5 . . ?
C02I C02O H02K 109.4 . . ?
C02I C02O H02L 109.4 . . ?
H02K C02O H02L 108.0 . . ?
C02Q C02O C02I 111.0(4) . . ?
C02Q C02O H02K 109.4 . . ?
C02Q C02O H02L 109.4 . . ?
O00G C02P H02M 109.5 . . ?
O00G C02P H02N 109.5 . . ?
O00G C02P H02O 109.5 . . ?
H02M C02P H02N 109.5 . . ?
H02M C02P H02O 109.5 . . ?
H02N C02P H02O 109.5 . . ?
C02F C02Q H02P 108.7 . . ?
C02F C02Q H02Q 108.7 . . ?
C02F C02Q H02R 107.7 . . ?
C02F C02Q H02S 107.7 . . ?
C02O C02Q C02F 114.4(4) . . ?
C02O C02Q H02P 108.7 . . ?
C02O C02Q H02Q 108.7 . . ?
H02P C02Q H02Q 107.6 . . ?
H02R C02Q H02S 107.1 . . ?
C1 C02Q C02F 118.6(10) . . ?
C1 C02Q H02R 107.7 . . ?
C1 C02Q H02S 107.7 . . ?
O00G C02R C02L 110.2(4) . . ?
O00G C02R H02T 109.6 . . ?
O00G C02R H02U 109.6 . . ?
C02L C02R H02T 109.6 . . ?
C02L C02R H02U 109.6 . . ?
H02T C02R H02U 108.1 . . ?
O008 C02S C02M 107.9(4) . . ?
O008 C02S H02V 110.1 . . ?
O008 C02S H02W 110.1 . . ?
C02M C02S H02V 110.1 . . ?
C02M C02S H02W 110.1 . . ?
H02V C02S H02W 108.4 . . ?
O005 C02T H7 109.5 . . ?
O005 C02T HB 109.5 . . ?
O005 C02T HC 109.5 . . ?
H7 C02T HB 109.5 . . ?
H7 C02T HC 109.5 . . ?
HB C02T HC 109.5 . . ?
C02I C1 H1A 108.0 . . ?
C02I C1 H1B 108.0 . . ?
C02Q C1 C02I 117.1(14) . . ?
C02Q C1 H1A 108.0 . . ?
C02Q C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00W C00Z C00X 178.3(4) . . . . ?
O001 C00W C00Z C01Z -1.8(6) . . . . ?
O002 C00S C021 C00X -177.4(4) . . . . ?
O002 C00S C021 C01M 0.7(6) . . . . ?
O003 C02M C02S O008 78.2(5) . . . . ?
O004 C01C C022 C01V -178.8(4) . . . . ?
O004 C01C C026 N00F -179.3(4) . . . . ?
O004 C01E C01N O006 -73.6(4) . . . . ?
O006 C02E C02K O005 68.6(5) . . . . ?
N007 C00M C01X C01S 175.6(3) . . . . ?
N007 C00S C021 C00X 0.9(5) . . . . ?
N007 C00S C021 C01M 179.0(4) . . . . ?
N007 C00W C00Z C00X -1.4(5) . . . . ?
N007 C00W C00Z C01Z 178.5(4) . . . . ?
O008 C02L C02R O00G -68.5(5) . . . . ?
N009 C00K C00M N007 1.9(5) . . . . ?
N009 C00K C00M C01X 177.3(3) . . . . ?
N009 C00K C016 C00U -179.2(3) . . . . ?
N009 C00K C016 C017 -1.3(4) . . . . ?
N009 C01Q C02F N00B 58.6(5) . . . . ?
N009 C01Q C02F N00H -60.7(4) . . . . ?
N009 C01Q C02F C02Q 176.7(3) . . . . ?
N00A C00O C01A C024 -162.6(3) . . . . ?
N00A C012 C014 C013 -9.4(6) . . . . ?
N00A C012 C014 C015 172.2(4) . . . . ?
N00A C012 C01I N00D 2.6(5) . . . . ?
N00A C012 C01I C01T -174.8(4) . . . . ?
N00B C00V C01B C01H -172.4(4) . . . . ?
N00B C00V C01B C027 10.1(6) . . . . ?
N00B C02F C02Q C02O 156.3(4) . . . . ?
N00B C02F C02Q C1 100.7(10) . . . . ?
N00C C00I C00N C00P 0.1(4) . . . . ?
N00C C00I C00N C010 -176.4(3) . . . . ?
N00C C00I C00O N00A -54.0(4) . . . . ?
N00C C00I C00O N00D 65.0(4) . . . . ?
N00C C00I C00O C01A -173.8(3) . . . . ?
N00C C00R C01W C01K -176.6(3) . . . . ?
N00C C00R C01W C01L 3.2(6) . . . . ?
N00D C00O C01A C024 77.4(4) . . . . ?
N00D C01I C01T C01Y -175.5(4) . . . . ?
N00E C01O C01R O003 177.8(4) . . . . ?
N00E C01O C01R C01G -1.4(6) . . . . ?
N00F C013 C014 C012 164.7(4) . . . . ?
N00F C013 C014 C015 -17.0(6) . . . . ?
N00F C013 C01V C022 1.4(6) . . . . ?
N00H C00J C00V N00B -1.2(5) . . . . ?
N00H C00J C00V C01B -179.0(4) . . . . ?
N00H C00J C025 C01U 173.7(4) . . . . ?
N00H C02F C02Q C02O -82.7(5) . . . . ?
N00H C02F C02Q C1 -138.3(10) . . . . ?
C00I N00C C00R C00P -0.8(4) . . . . ?
C00I N00C C00R C01W 175.9(3) . . . . ?
C00I C00N C00P C00R -0.5(4) . . . . ?
C00I C00N C00P C018 -178.5(4) . . . . ?
C00I C00N C010 C024 20.0(5) . . . . ?
C00I C00O C01A C024 -41.6(4) . . . . ?
C00J N00H C02F N00B -1.8(4) . . . . ?
C00J N00H C02F C01Q 117.4(4) . . . . ?
C00J N00H C02F C02Q -122.6(4) . . . . ?
C00J C00V C01B C01H 4.9(5) . . . . ?
C00J C00V C01B C027 -172.6(4) . . . . ?
C00K N009 C01Q C017 -0.5(4) . . . . ?
C00K N009 C01Q C02F 176.1(3) . . . . ?
C00K C00M C01X C01S 0.3(5) . . . . ?
C00K C016 C017 C01Q 1.0(4) . . . . ?
C00K C016 C017 C02I -174.7(4) . . . . ?
C00L C00Q C011 C02D 176.8(4) . . . . ?
C00L C00Q C011 C02H -2.0(6) . . . . ?
C00L C00Q C01J C02B 1.2(6) . . . . ?
C00L C00Q C01J C02G -177.7(4) . . . . ?
C00L C00T C019 C02B 4.1(6) . . . . ?
C00L C00T C01P C01L 2.9(6) . . . . ?
C00L C029 C02N C02H -2.2(6) . . . . ?
C00M N007 C00S O002 1.8(6) . . . . ?
C00M N007 C00S C021 -176.5(3) . . . . ?
C00M N007 C00W O001 -3.0(5) . . . . ?
C00M N007 C00W C00Z 176.7(3) . . . . ?
C00M C00K C016 C00U -2.6(5) . . . . ?
C00M C00K C016 C017 175.2(3) . . . . ?
C00N C00I C00O N00A 131.8(4) . . . . ?
C00N C00I C00O N00D -109.3(4) . . . . ?
C00N C00I C00O C01A 12.0(5) . . . . ?
C00N C00P C00R N00C 0.8(4) . . . . ?
C00N C00P C00R C01W -176.1(3) . . . . ?
C00N C00P C018 C01F 175.4(4) . . . . ?
C00N C010 C024 C01A -49.3(4) . . . . ?
C00O N00A C012 C014 -178.5(4) . . . . ?
C00O N00A C012 C01I -1.1(4) . . . . ?
C00O N00D C01I C012 -2.7(4) . . . . ?
C00O N00D C01I C01T 174.5(4) . . . . ?
C00O C00I C00N C00P 174.9(3) . . . . ?
C00O C00I C00N C010 -1.6(6) . . . . ?
C00O C01A C024 C010 63.9(5) . . . . ?
C00P C00N C010 C024 -155.6(4) . . . . ?
C00P C00R C01W C01K -0.4(5) . . . . ?
C00P C00R C01W C01L 179.4(3) . . . . ?
C00P C018 C01F C01K 0.8(6) . . . . ?
C00Q C00L C00T C019 -4.6(6) . . . . ?
C00Q C00L C00T C01P 173.7(4) . . . . ?
C00Q C00L C029 C01D -176.4(4) . . . . ?
C00Q C00L C029 C02N 1.3(6) . . . . ?
C00Q C011 C02D C02A 2.1(6) . . . . ?
C00Q C011 C02H C02N 1.2(6) . . . . ?
C00Q C01J C02B C019 -1.9(6) . . . . ?
C00Q C01J C02G C02A -0.4(6) . . . . ?
C00R N00C C00I C00N 0.4(4) . . . . ?
C00R N00C C00I C00O -174.6(3) . . . . ?
C00R C00P C018 C01F -2.3(5) . . . . ?
C00S N007 C00M C00K 99.2(4) . . . . ?
C00S N007 C00M C01X -76.1(5) . . . . ?
C00S N007 C00W O001 179.6(4) . . . . ?
C00S N007 C00W C00Z -0.7(5) . . . . ?
C00T C00L C00Q C011 -177.3(4) . . . . ?
C00T C00L C00Q C01J 2.1(6) . . . . ?
C00T C00L C029 C01D 1.6(6) . . . . ?
C00T C00L C029 C02N 179.4(4) . . . . ?
C00T C019 C02B C01J -0.8(6) . . . . ?
C00U C016 C017 C01Q 178.4(4) . . . . ?
C00U C016 C017 C02I 2.7(7) . . . . ?
C00U C01S C01X C00M -1.1(6) . . . . ?
C00V N00B C02F N00H 1.1(4) . . . . ?
C00V N00B C02F C01Q -118.3(4) . . . . ?
C00V N00B C02F C02Q 124.1(4) . . . . ?
C00V C00J C025 C01U -3.4(6) . . . . ?
C00V C01B C01H C01U -3.9(6) . . . . ?
C00V C01B C027 N00E -165.1(4) . . . . ?
C00V C01B C027 C020 19.3(6) . . . . ?
C00W N007 C00M C00K -78.4(4) . . . . ?
C00W N007 C00M C01X 106.3(4) . . . . ?
C00W N007 C00S O002 179.2(4) . . . . ?
C00W N007 C00S C021 0.9(5) . . . . ?
C00W C00Z C01Z C02J 177.4(4) . . . . ?
C00X C00Y C023 C028 0.2(6) . . . . ?
C00X C00Y C02C C02J 0.1(6) . . . . ?
C00X C00Z C01Z C02J -2.7(6) . . . . ?
C00Y C00X C00Z C00W -176.5(3) . . . . ?
C00Y C00X C00Z C01Z 3.6(6) . . . . ?
C00Y C00X C021 C00S 176.7(4) . . . . ?
C00Y C00X C021 C01M -1.3(6) . . . . ?
C00Y C023 C028 C01M -0.2(6) . . . . ?
C00Y C02C C02J C01Z 0.8(6) . . . . ?
C00Z C00X C00Y C023 -179.7(4) . . . . ?
C00Z C00X C00Y C02C -2.3(5) . . . . ?
C00Z C00X C021 C00S -2.9(6) . . . . ?
C00Z C00X C021 C01M 179.0(4) . . . . ?
C00Z C01Z C02J C02C 0.5(6) . . . . ?
C010 C00N C00P C00R 175.6(4) . . . . ?
C010 C00N C00P C018 -2.3(7) . . . . ?
C011 C00Q C01J C02B -179.4(4) . . . . ?
C011 C00Q C01J C02G 1.6(6) . . . . ?
C011 C02H C02N C029 0.9(7) . . . . ?
C012 N00A C00O N00D -0.5(4) . . . . ?
C012 N00A C00O C00I 118.3(4) . . . . ?
C012 N00A C00O C01A -122.4(4) . . . . ?
C012 C014 C015 C01Y 3.1(6) . . . . ?
C012 C01I C01T C01Y 1.5(6) . . . . ?
C013 N00F C026 C01C -1.5(6) . . . . ?
C013 C014 C015 C01Y -175.2(4) . . . . ?
C013 C01V C022 C01C -2.4(6) . . . . ?
C014 C012 C01I N00D -179.7(3) . . . . ?
C014 C012 C01I C01T 2.9(5) . . . . ?
C014 C013 C01V C022 -176.7(4) . . . . ?
C014 C015 C01Y C01T 1.3(7) . . . . ?
C016 C00K C00M N007 -173.9(3) . . . . ?
C016 C00K C00M C01X 1.5(5) . . . . ?
C016 C00U C01S C01X 0.0(5) . . . . ?
C016 C017 C01Q N009 -0.3(4) . . . . ?
C016 C017 C01Q C02F -176.8(3) . . . . ?
C016 C017 C02I C02O 154.4(4) . . . . ?
C016 C017 C02I C1 -156.6(9) . . . . ?
C017 C01Q C02F N00B -125.4(4) . . . . ?
C017 C01Q C02F N00H 115.4(4) . . . . ?
C017 C01Q C02F C02Q -7.2(5) . . . . ?
C017 C02I C02O C02Q 50.0(5) . . . . ?
C017 C02I C1 C02Q -53.0(16) . . . . ?
C018 C00P C00R N00C 179.1(3) . . . . ?
C018 C00P C00R C01W 2.2(5) . . . . ?
C018 C01F C01K C01W 1.0(6) . . . . ?
C019 C00T C01P C01L -178.8(4) . . . . ?
C01B C01H C01U C025 -0.9(7) . . . . ?
C01C O004 C01E C01N 171.2(3) . . . . ?
C01D C01L C01P C00T 1.2(6) . . . . ?
C01D C01L C01W C00R -113.6(4) . . . . ?
C01D C01L C01W C01K 66.3(5) . . . . ?
C01D C029 C02N C02H 175.4(4) . . . . ?
C01E O004 C01C C022 -179.0(4) . . . . ?
C01E O004 C01C C026 0.6(6) . . . . ?
C01F C01K C01W C00R -1.1(5) . . . . ?
C01F C01K C01W C01L 179.0(4) . . . . ?
C01G C020 C027 N00E -0.8(6) . . . . ?
C01G C020 C027 C01B 174.7(4) . . . . ?
C01H C01B C027 N00E 17.7(6) . . . . ?
C01H C01B C027 C020 -158.0(4) . . . . ?
C01H C01U C025 C00J 4.6(6) . . . . ?
C01I N00D C00O N00A 2.1(4) . . . . ?
C01I N00D C00O C00I -118.5(3) . . . . ?
C01I N00D C00O C01A 122.4(3) . . . . ?
C01I C012 C014 C013 173.4(3) . . . . ?
C01I C012 C014 C015 -5.0(5) . . . . ?
C01I C01T C01Y C015 -3.6(6) . . . . ?
C01J C00Q C011 C02D -2.5(6) . . . . ?
C01J C00Q C011 C02H 178.7(4) . . . . ?
C01L C01D C029 C00L 2.5(6) . . . . ?
C01L C01D C029 C02N -175.1(4) . . . . ?
C01N O006 C02E C02K 158.4(4) . . . . ?
C01O N00E C027 C01B -177.4(3) . . . . ?
C01O N00E C027 C020 -1.7(6) . . . . ?
C01P C00T C019 C02B -174.3(4) . . . . ?
C01P C01L C01W C00R 66.8(5) . . . . ?
C01P C01L C01W C01K -113.4(4) . . . . ?
C01Q N009 C00K C00M -175.0(4) . . . . ?
C01Q N009 C00K C016 1.2(4) . . . . ?
C01Q C017 C02I C02O -20.7(5) . . . . ?
C01Q C017 C02I C1 28.4(10) . . . . ?
C01Q C02F C02Q C02O 38.0(5) . . . . ?
C01Q C02F C02Q C1 -17.6(10) . . . . ?
C01R O003 C02M C02S -168.4(4) . . . . ?
C01R C01G C020 C027 2.3(6) . . . . ?
C01S C00U C016 C00K 1.8(5) . . . . ?
C01S C00U C016 C017 -175.3(4) . . . . ?
C01V C013 C014 C012 -17.1(6) . . . . ?
C01V C013 C014 C015 161.1(4) . . . . ?
C01W C01L C01P C00T -179.2(4) . . . . ?
C020 C01G C01R O003 179.5(4) . . . . ?
C020 C01G C01R C01O -1.3(6) . . . . ?
C021 C00X C00Y C023 0.6(6) . . . . ?
C021 C00X C00Y C02C 178.0(4) . . . . ?
C021 C00X C00Z C00W 3.2(6) . . . . ?
C021 C00X C00Z C01Z -176.7(4) . . . . ?
C021 C01M C028 C023 -0.5(6) . . . . ?
C022 C01C C026 N00F 0.4(6) . . . . ?
C023 C00Y C02C C02J 177.4(4) . . . . ?
C025 C00J C00V N00B 176.3(4) . . . . ?
C025 C00J C00V C01B -1.4(6) . . . . ?
C026 N00F C013 C014 178.7(3) . . . . ?
C026 N00F C013 C01V 0.6(6) . . . . ?
C026 C01C C022 C01V 1.6(6) . . . . ?
C027 N00E C01O C01R 2.9(6) . . . . ?
C027 C01B C01H C01U 173.5(4) . . . . ?
C028 C01M C021 C00S -176.8(4) . . . . ?
C028 C01M C021 C00X 1.3(6) . . . . ?
C029 C00L C00Q C011 0.7(6) . . . . ?
C029 C00L C00Q C01J -179.9(4) . . . . ?
C029 C00L C00T C019 177.4(4) . . . . ?
C029 C00L C00T C01P -4.3(6) . . . . ?
C029 C01D C01L C01P -3.9(6) . . . . ?
C029 C01D C01L C01W 176.4(4) . . . . ?
C02B C01J C02G C02A -179.3(4) . . . . ?
C02C C00Y C023 C028 -177.1(4) . . . . ?
C02D C011 C02H C02N -177.6(4) . . . . ?
C02D C02A C02G C01J 0.0(7) . . . . ?
C02E O006 C01N C01E 170.5(4) . . . . ?
C02F N00B C00V C00J 0.0(4) . . . . ?
C02F N00B C00V C01B 177.5(4) . . . . ?
C02F N00H C00J C00V 1.8(4) . . . . ?
C02F N00H C00J C025 -175.4(4) . . . . ?
C02F C02Q C1 C02I 50.9(17) . . . . ?
C02G C01J C02B C019 177.0(4) . . . . ?
C02G C02A C02D C011 -0.9(7) . . . . ?
C02H C011 C02D C02A -179.1(4) . . . . ?
C02I C017 C01Q N009 175.8(3) . . . . ?
C02I C017 C01Q C02F -0.7(6) . . . . ?
C02I C02O C02Q C02F -62.3(6) . . . . ?
C02L O008 C02S C02M -172.0(4) . . . . ?
C02M O003 C01R C01G 177.5(4) . . . . ?
C02M O003 C01R C01O -1.6(6) . . . . ?
C02P O00G C02R C02L 170.2(4) . . . . ?
C02S O008 C02L C02R -164.9(4) . . . . ?
C02T O005 C02K C02E -169.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
